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PUBCHEM-ZINC05380234

 MMsINC code: MMs03252451
Type: Neutral
Formula: C18H18N4O2
SMILES:   O=C(N\N=C\c1ccc(cc1)C)C(=O)N\N=C\c1ccc(cc1)C
InChI:   InChI=1/C18H18N4O2/c1-13-3-7-15(8-4-13)11-19-21-17(23)18(24)22-20-12-16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H,21,23)(H,22,24)/b19-11+,20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.8978  SlogP: 1.90384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00177589  Sterimol/B1: 2.10314  Sterimol/B2: 2.51224  Sterimol/B3: 3.36367
  Sterimol/B4: 4.81532  Sterimol/L: 23.1652 
 
 Surface and Volume Properties
  Accessible surface: 644.625  Positive charged surface: 377.493  Negative charged surface: 267.133  Volume: 322
  Hydrophobic surface: 471.804  Hydrophilic surface: 172.821
 
 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.