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APOLLO-ZINC00086483

 MMsINC code: MMs00042523
Type: Neutral
Formula: C9H9N3
SMILES:   n1nc2c(cc1C)c(N)ccc2
InChI:   InChI=1/C9H9N3/c1-6-5-7-8(10)3-2-4-9(7)12-11-6/h2-5H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -2.00051  SlogP: 1.52042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127853  Sterimol/B1: 2.09854  Sterimol/B2: 2.51206  Sterimol/B3: 4.30116
  Sterimol/B4: 4.3269  Sterimol/L: 10.9447 
 
 Surface and Volume Properties
  Accessible surface: 345.808  Positive charged surface: 196.42  Negative charged surface: 143.795  Volume: 157.5
  Hydrophobic surface: 243.513  Hydrophilic surface: 102.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.