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ACDBLOCKS-ZINC02534163

 MMsINC code: MMs00000696
Type: Tautomer
Formula: C9H11N3
SMILES:   [nH]1c2cc(ccc2nc1N)CC
InChI:   InChI=1/C9H11N3/c1-2-6-3-4-7-8(5-6)12-9(10)11-7/h3-5H,2H2,1H3,(H3,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -3.11634  SlogP: 1.70747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458026  Sterimol/B1: 2.10132  Sterimol/B2: 2.70258  Sterimol/B3: 3.45728
  Sterimol/B4: 5.07352  Sterimol/L: 12.3783 
 
 Surface and Volume Properties
  Accessible surface: 365.554  Positive charged surface: 248.363  Negative charged surface: 117.19  Volume: 163
  Hydrophobic surface: 206.329  Hydrophilic surface: 159.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00000695
ACDBLOCKS-ZINC02534163