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ACDBLOCKS-ZINC02534162

 MMsINC code: MMs00000694
Type: Neutral
Formula: C8H9N3
SMILES:   [nH]1nnc2c1cc(cc2)CC
InChI:   InChI=1/C8H9N3/c1-2-6-3-4-7-8(5-6)10-11-9-7/h3-5H,2H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.181 g/mol  logS: -2.1458  SlogP: 1.52027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775528  Sterimol/B1: 2.08651  Sterimol/B2: 3.23463  Sterimol/B3: 3.41791
  Sterimol/B4: 4.67587  Sterimol/L: 11.0952 
 
 Surface and Volume Properties
  Accessible surface: 331.355  Positive charged surface: 183.314  Negative charged surface: 148.041  Volume: 147.5
  Hydrophobic surface: 203.992  Hydrophilic surface: 127.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.