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PUBCHEM-ZINC01002075

MMsINC code: MMs02753914

Type: Neutral
Formula: C15H12N4O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C(Oc1ccc(cc1)C#N)C
InChI:   InChI=1/C15H12N4O5/c1-10(23-12-4-2-11(8-16)3-5-12)15(20)18-17-9-13-6-7-14(24-13)19(21)22/h2-7,9-10H,1H3,(H,18,20)/b17-9+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.284 g/mol  logS: -5.14617  SlogP: 1.97708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270729  Sterimol/B1: 2.41332  Sterimol/B2: 2.58364  Sterimol/B3: 5.01565
  Sterimol/B4: 6.23573  Sterimol/L: 20.8086 
 
 Surface and Volume Properties
  Accessible surface: 591.701  Positive charged surface: 285.36  Negative charged surface: 306.341  Volume: 285.25
  Hydrophobic surface: 289.66  Hydrophilic surface: 302.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.