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IBS-ZINC02212478

 MMsINC code: MMs01804440
Type: Neutral
Formula: C9H11N7O
SMILES:   O=C1NC(=NC(=N1)Nc1nc(cc(n1)C)C)N
InChI:   InChI=1/C9H11N7O/c1-4-3-5(2)12-7(11-4)15-8-13-6(10)14-9(17)16-8/h3H,1-2H3,(H4,10,11,12,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-71.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.235 g/mol  logS: -2.67574  SlogP: -0.10076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100886  Sterimol/B1: 1.969  Sterimol/B2: 2.51204  Sterimol/B3: 2.51319
  Sterimol/B4: 6.90416  Sterimol/L: 13.8579 
 
 Surface and Volume Properties
  Accessible surface: 437.659  Positive charged surface: 302.761  Negative charged surface: 134.898  Volume: 207.75
  Hydrophobic surface: 202.672  Hydrophilic surface: 234.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.