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NCID-ZINC01578427

 MMsINC code: MMs02236483
Type: Neutral
Formula: C10H9N5
SMILES:   [nH]1c2c(c3c1cccc3)cnnc2NN
InChI:   InChI=1/C10H9N5/c11-14-10-9-7(5-12-15-10)6-3-1-2-4-8(6)13-9/h1-5,13H,11H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.217 g/mol  logS: -2.26821  SlogP: 1.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255698  Sterimol/B1: 2.097  Sterimol/B2: 2.20772  Sterimol/B3: 4.38648
  Sterimol/B4: 4.53575  Sterimol/L: 12.7288 
 
 Surface and Volume Properties
  Accessible surface: 389.546  Positive charged surface: 223.73  Negative charged surface: 154.959  Volume: 182.125
  Hydrophobic surface: 230.3  Hydrophilic surface: 159.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.