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IBS-ZINC00229686

 MMsINC code: MMs01733139
Type: Neutral
Formula: C18H15N5O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)c1[nH]nc(-c2ccccc2)c1C
InChI:   InChI=1/C18H15N5O3/c1-12-16(14-7-3-2-4-8-14)20-21-17(12)18(24)22-19-11-13-6-5-9-15(10-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -5.47299  SlogP: 3.05722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00665344  Sterimol/B1: 2.38272  Sterimol/B2: 2.54069  Sterimol/B3: 2.9466
  Sterimol/B4: 6.046  Sterimol/L: 21.5778 
 
 Surface and Volume Properties
  Accessible surface: 608.347  Positive charged surface: 303.737  Negative charged surface: 304.611  Volume: 316.625
  Hydrophobic surface: 398.023  Hydrophilic surface: 210.324
 
 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: no related molecules available.