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NCID-ZINC04963890

 MMsINC code: MMs02420539
Type: Neutral
Formula: C16H19N5O8
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C16H19N5O8/c1-6(22)27-9-4-26-15(12(29-8(3)24)11(9)28-7(2)23)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.355 g/mol  logS: -2.51987  SlogP: -1.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278004  Sterimol/B1: 2.01392  Sterimol/B2: 2.96796  Sterimol/B3: 6.24403
  Sterimol/B4: 10.6963  Sterimol/L: 14.0477 
 
 Surface and Volume Properties
  Accessible surface: 632.691  Positive charged surface: 390.541  Negative charged surface: 242.149  Volume: 341.375
  Hydrophobic surface: 347.259  Hydrophilic surface: 285.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.