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NCID-ZINC04963271

 MMsINC code: MMs02419933
Type: Neutral
Formula: C9H12N4O
SMILES:   [O-][N+]#Cc1c(nc(nc1C)N(C)C)C
InChI:   InChI=1/C9H12N4O/c1-6-8(5-10-14)7(2)12-9(11-6)13(3)4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.222 g/mol  logS: -2.12789  SlogP: 1.33824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338636  Sterimol/B1: 2.23034  Sterimol/B2: 2.51299  Sterimol/B3: 2.5136
  Sterimol/B4: 7.28046  Sterimol/L: 13.0216 
 
 Surface and Volume Properties
  Accessible surface: 417.169  Positive charged surface: 356.708  Negative charged surface: 60.4613  Volume: 192.125
  Hydrophobic surface: 374.58  Hydrophilic surface: 42.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.