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NANOSIN-ZINC04747948

 MMsINC code: MMs02211364
Type: Neutral
Formula: C19H18N4O
SMILES:   O=C1NC(=NC(=C1)c1ccccc1)N\N=C(\C)/c1ccc(cc1)C
InChI:   InChI=1/C19H18N4O/c1-13-8-10-15(11-9-13)14(2)22-23-19-20-17(12-18(24)21-19)16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,20,21,23,24)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -5.36174  SlogP: 2.83552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00475265  Sterimol/B1: 2.10281  Sterimol/B2: 2.51437  Sterimol/B3: 3.42905
  Sterimol/B4: 8.17165  Sterimol/L: 16.1576 
 
 Surface and Volume Properties
  Accessible surface: 588.314  Positive charged surface: 322.517  Negative charged surface: 265.797  Volume: 316
  Hydrophobic surface: 471.048  Hydrophilic surface: 117.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.