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ASINEX-ZINC00577539

 MMsINC code: MMs00140214
Type: Tautomer
Formula: C9H11N3
SMILES:   n1c2cc(N)ccc2n(C)c1C
InChI:   InChI=1/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -1.41176  SlogP: 1.82312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189916  Sterimol/B1: 2.1004  Sterimol/B2: 2.44244  Sterimol/B3: 2.51192
  Sterimol/B4: 5.28872  Sterimol/L: 11.3498 
 
 Surface and Volume Properties
  Accessible surface: 361.505  Positive charged surface: 247.597  Negative charged surface: 113.908  Volume: 164.625
  Hydrophobic surface: 275.178  Hydrophilic surface: 86.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00140213
ASINEX-ZINC00577539