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PUBCHEM-ZINC02114913

 MMsINC code: MMs02873397
Type: Neutral
Formula: C13H14N6O2
SMILES:   O=C(NC(CNC(=O)c1nccnc1)C)c1nccnc1
InChI:   InChI=1/C13H14N6O2/c1-9(19-13(21)11-8-15-3-5-17-11)6-18-12(20)10-7-14-2-4-16-10/h2-5,7-9H,6H2,1H3,(H,18,20)(H,19,21)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.295 g/mol  logS: 0.92803  SlogP: -0.1851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876644  Sterimol/B1: 2.40064  Sterimol/B2: 3.51382  Sterimol/B3: 3.73508
  Sterimol/B4: 8.8989  Sterimol/L: 13.7699 
 
 Surface and Volume Properties
  Accessible surface: 538.474  Positive charged surface: 420.817  Negative charged surface: 117.657  Volume: 262.625
  Hydrophobic surface: 369.376  Hydrophilic surface: 169.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.