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PUBCHEM-ZINC00378983

 MMsINC code: MMs02667504
Type: Neutral
Formula: C14H14N4O2
SMILES:   O=C(NNC(=O)CCc1ccccc1)c1nccnc1
InChI:   InChI=1/C14H14N4O2/c19-13(7-6-11-4-2-1-3-5-11)17-18-14(20)12-10-15-8-9-16-12/h1-5,8-10H,6-7H2,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -1.16343  SlogP: 0.87037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360704  Sterimol/B1: 3.44474  Sterimol/B2: 3.61715  Sterimol/B3: 3.61878
  Sterimol/B4: 4.30076  Sterimol/L: 18.7162 
 
 Surface and Volume Properties
  Accessible surface: 526.727  Positive charged surface: 350.87  Negative charged surface: 175.857  Volume: 255
  Hydrophobic surface: 384.861  Hydrophilic surface: 141.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.