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CHEMBLOCK-ZINC06668401

 MMsINC code: MMs00582643
Type: Neutral
Formula: C19H16N4O5
SMILES:   Oc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C19H16N4O5/c1-21-15-10-22(12-4-6-13(7-5-12)23(27)28)18(25)16(15)17(20-19(21)26)11-2-8-14(24)9-3-11/h2-9,17,24H,10H2,1H3,(H,20,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=72.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.36 g/mol  logS: -4.4636  SlogP: 2.3929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892223  Sterimol/B1: 2.17497  Sterimol/B2: 3.49464  Sterimol/B3: 4.27475
  Sterimol/B4: 10.0407  Sterimol/L: 15.2125 
 
 Surface and Volume Properties
  Accessible surface: 595.95  Positive charged surface: 332.459  Negative charged surface: 263.491  Volume: 329.625
  Hydrophobic surface: 373.858  Hydrophilic surface: 222.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.