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NCID-ZINC05493246

 MMsINC code: MMs02466676
Type: Neutral
Formula: C18H18N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CC(=O)c1ccccc1
InChI:   InChI=1/C18H18N4O5/c23-7-13-15(25)16(26)18(27-13)22-9-21-14-11(19-8-20-17(14)22)6-12(24)10-4-2-1-3-5-10/h1-5,8-9,13,15-16,18,23,25-26H,6-7H2/t13-,15+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.365 g/mol  logS: -3.21774  SlogP: -0.04133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529732  Sterimol/B1: 3.44116  Sterimol/B2: 3.78032  Sterimol/B3: 4.01303
  Sterimol/B4: 6.99888  Sterimol/L: 18.2248 
 
 Surface and Volume Properties
  Accessible surface: 622.28  Positive charged surface: 425.795  Negative charged surface: 196.485  Volume: 329.125
  Hydrophobic surface: 380.95  Hydrophilic surface: 241.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02466677
NCID-ZINC05493246