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ENAMINE-ZINC00972596

MMsINC code: MMs01236964

Type: Neutral
Formula: C21H16N4O3
SMILES:   O(C)c1ccc(-n2c3c(nc2)cc(\N=C\c2ccc([N+](=O)[O-])cc2)cc3)cc1
InChI:   InChI=1/C21H16N4O3/c1-28-19-9-7-17(8-10-19)24-14-23-20-12-16(4-11-21(20)24)22-13-15-2-5-18(6-3-15)25(26)27/h2-14H,1H3/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.384 g/mol  logS: -6.2878  SlogP: 4.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273917  Sterimol/B1: 2.19094  Sterimol/B2: 2.52042  Sterimol/B3: 4.02271
  Sterimol/B4: 7.64229  Sterimol/L: 21.3059 
 
 Surface and Volume Properties
  Accessible surface: 642.359  Positive charged surface: 357.614  Negative charged surface: 284.745  Volume: 344.25
  Hydrophobic surface: 503.944  Hydrophilic surface: 138.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.