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ENAMINE-ZINC05257509

 MMsINC code: MMs01602670
Type: Neutral
Formula: C15H10N4O4
SMILES:   Oc1ccc(cc1)\C=N\N=C\1/c2cc([N+](=O)[O-])ccc2NC/1=O
InChI:   InChI=1/C15H10N4O4/c20-11-4-1-9(2-5-11)8-16-18-14-12-7-10(19(22)23)3-6-13(12)17-15(14)21/h1-8,20H,(H,17,18,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.269 g/mol  logS: -4.57091  SlogP: 2.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00158323  Sterimol/B1: 2.13205  Sterimol/B2: 2.18475  Sterimol/B3: 4.15073
  Sterimol/B4: 7.55839  Sterimol/L: 14.628 
 
 Surface and Volume Properties
  Accessible surface: 506.215  Positive charged surface: 253.07  Negative charged surface: 253.145  Volume: 263.375
  Hydrophobic surface: 258.015  Hydrophilic surface: 248.2
 
 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.