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NCID-ZINC01684015

 MMsINC code: MMs02317527
Type: Neutral
Formula: C13H10N4O4
SMILES:   OC(=O)c1ccccc1\C=N\N=C/1\NC=C([N+](=O)[O-])C=C\1
InChI:   InChI=1/C13H10N4O4/c18-13(19)11-4-2-1-3-9(11)7-15-16-12-6-5-10(8-14-12)17(20)21/h1-8H,(H,14,16)(H,18,19)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -3.58791  SlogP: 1.3947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00145861  Sterimol/B1: 2.11022  Sterimol/B2: 2.42607  Sterimol/B3: 2.54556
  Sterimol/B4: 6.87885  Sterimol/L: 16.2603 
 
 Surface and Volume Properties
  Accessible surface: 504.702  Positive charged surface: 241.263  Negative charged surface: 263.439  Volume: 246.375
  Hydrophobic surface: 250.144  Hydrophilic surface: 254.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02317528
NCID-ZINC01684015