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MAYBRIDGE-ZINC00170669

 MMsINC code: MMs02145950
Type: Neutral
Formula: C11H10N4O3
SMILES:   O=C(Nc1[nH]nc(c1)-c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C11H10N4O3/c1-7(16)12-11-6-10(13-14-11)8-2-4-9(5-3-8)15(17)18/h2-6H,1H3,(H2,12,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.226 g/mol  logS: -3.52704  SlogP: 1.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00411673  Sterimol/B1: 2.37453  Sterimol/B2: 2.37557  Sterimol/B3: 2.79059
  Sterimol/B4: 5.51919  Sterimol/L: 15.4579 
 
 Surface and Volume Properties
  Accessible surface: 443.847  Positive charged surface: 210.504  Negative charged surface: 233.342  Volume: 215.125
  Hydrophobic surface: 250.953  Hydrophilic surface: 192.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.