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MAYBRIDGE-ZINC00165518

 MMsINC code: MMs02145007
Type: Neutral
Formula: C11H13N3
SMILES:   n12nc(cc1N=C(C=C2C)C)C1CC1
InChI:   InChI=1/C11H13N3/c1-7-5-8(2)14-11(12-7)6-10(13-14)9-3-4-9/h5-6,9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -1.83165  SlogP: 2.7273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423358  Sterimol/B1: 2.41595  Sterimol/B2: 2.86011  Sterimol/B3: 3.12267
  Sterimol/B4: 6.534  Sterimol/L: 12.63 
 
 Surface and Volume Properties
  Accessible surface: 415.022  Positive charged surface: 247.669  Negative charged surface: 167.352  Volume: 194.625
  Hydrophobic surface: 335.138  Hydrophilic surface: 79.884
 
 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.