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ENAMINE-ZINC05575779

 MMsINC code: MMs01624250
Type: Neutral
Formula: C15H14N6O2
SMILES:   O=C1N(C)C(=O)N(c2ncc(nc12)N\N=C\c1ccccc1)C
InChI:   InChI=1/C15H14N6O2/c1-20-13-12(14(22)21(2)15(20)23)18-11(9-16-13)19-17-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.317 g/mol  logS: -1.60711  SlogP: 1.5644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00389572  Sterimol/B1: 1.969  Sterimol/B2: 2.37348  Sterimol/B3: 2.51303
  Sterimol/B4: 7.19544  Sterimol/L: 17.7107 
 
 Surface and Volume Properties
  Accessible surface: 546.372  Positive charged surface: 382.492  Negative charged surface: 163.879  Volume: 282.75
  Hydrophobic surface: 380.018  Hydrophilic surface: 166.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.