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KEYORGANICS-ZINC01390369

 MMsINC code: MMs02099262
Type: Neutral
Formula: C11H13N3
SMILES:   n1n2C3=C(CCC3)C(=Nc2cc1C)C
InChI:   InChI=1/C11H13N3/c1-7-6-11-12-8(2)9-4-3-5-10(9)14(11)13-7/h6H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -1.64683  SlogP: 2.69252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410722  Sterimol/B1: 2.65576  Sterimol/B2: 2.8195  Sterimol/B3: 3.86957
  Sterimol/B4: 5.4519  Sterimol/L: 11.4968 
 
 Surface and Volume Properties
  Accessible surface: 402.657  Positive charged surface: 260.607  Negative charged surface: 142.05  Volume: 191.125
  Hydrophobic surface: 367.353  Hydrophilic surface: 35.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.