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IBS-ZINC02282866

 MMsINC code: MMs01823289
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cccc(C)c2C)C(N1)=C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H20N4O4/c1-11-6-4-9-16(12(11)2)22-19(25)17-13(3)21-20(26)23-18(17)14-7-5-8-15(10-14)24(27)28/h4-10,17-18H,3H2,1-2H3,(H,22,25)(H2,21,23,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -5.26038  SlogP: 3.42964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110569  Sterimol/B1: 3.6036  Sterimol/B2: 4.33264  Sterimol/B3: 4.82516
  Sterimol/B4: 6.89862  Sterimol/L: 17.3802 
 
 Surface and Volume Properties
  Accessible surface: 613.852  Positive charged surface: 316.862  Negative charged surface: 296.989  Volume: 348.875
  Hydrophobic surface: 403.386  Hydrophilic surface: 210.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.