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NCID-ZINC05493261

 MMsINC code: MMs02466695
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(c2nc1)CC(=O)c1ccccc1)N
InChI:   InChI=1/C18H19N5O5/c19-18-21-10(6-11(25)9-4-2-1-3-5-9)13-16(22-18)23(8-20-13)17-15(27)14(26)12(7-24)28-17/h1-5,8,12,14-15,17,24,26-27H,6-7H2,(H2,19,21,22)/t12-,14+,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -3.54036  SlogP: -0.45913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788713  Sterimol/B1: 3.13178  Sterimol/B2: 3.585  Sterimol/B3: 3.81431
  Sterimol/B4: 8.56168  Sterimol/L: 17.0778 
 
 Surface and Volume Properties
  Accessible surface: 634.328  Positive charged surface: 428.005  Negative charged surface: 206.323  Volume: 337.125
  Hydrophobic surface: 342.326  Hydrophilic surface: 292.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02466696
NCID-ZINC05493261