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PUBCHEM-ZINC06093699

 MMsINC code: MMs03539879
Type: Neutral
Formula: C9H11N3
SMILES:   [nH]1cc(c2cccnc12)CCN
InChI:   InChI=1/C9H11N3/c10-4-3-7-6-12-9-8(7)2-1-5-11-9/h1-2,5-6H,3-4,10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -1.85265  SlogP: 1.06407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669755  Sterimol/B1: 2.52193  Sterimol/B2: 2.7839  Sterimol/B3: 2.82239
  Sterimol/B4: 6.06423  Sterimol/L: 11.7219 
 
 Surface and Volume Properties
  Accessible surface: 360.998  Positive charged surface: 268.817  Negative charged surface: 87.7124  Volume: 163.5
  Hydrophobic surface: 230.507  Hydrophilic surface: 130.491
 
 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


MMs03539880
PUBCHEM-ZINC06093699