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KEYORGANICS-ZINC00337999

MMsINC code: MMs02093449

Type: Neutral
Formula: C12H13N3O
SMILES:   O=C1NC(=Nc2c1cccc2)N1CCCC1
InChI:   InChI=1/C12H13N3O/c16-11-9-5-1-2-6-10(9)13-12(14-11)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,13,14,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -2.47906  SlogP: 1.5133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252048  Sterimol/B1: 2.72524  Sterimol/B2: 2.95573  Sterimol/B3: 4.00944
  Sterimol/B4: 4.90619  Sterimol/L: 13.5193 
 
 Surface and Volume Properties
  Accessible surface: 426.242  Positive charged surface: 293.269  Negative charged surface: 132.973  Volume: 207.5
  Hydrophobic surface: 338.523  Hydrophilic surface: 87.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.