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SIAL-ZINC04772996

 MMsINC code: MMs03924929
Type: Neutral
Formula: C9H13N3
SMILES:   N(C(N)=N)c1ccc(cc1)CC
InChI:   InChI=1/C9H13N3/c1-2-7-3-5-8(6-4-7)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.95626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: -2.72408  SlogP: 1.55434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620632  Sterimol/B1: 2.28904  Sterimol/B2: 3.43549  Sterimol/B3: 3.56602
  Sterimol/B4: 4.07099  Sterimol/L: 12.9172 
 
 Surface and Volume Properties
  Accessible surface: 376.118  Positive charged surface: 254.593  Negative charged surface: 121.524  Volume: 171.125
  Hydrophobic surface: 217.667  Hydrophilic surface: 158.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03924930
SIAL-ZINC04772996