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IBS-ZINC02309072

 MMsINC code: MMs01829026
Type: Neutral
Formula: C21H18N4O4
SMILES:   o1c2CCCCc2c2c1cc([N+](=O)[O-])c(O)c2\C=N\c1nc2c(n1C)cccc2
InChI:   InChI=1/C21H18N4O4/c1-24-15-8-4-3-7-14(15)23-21(24)22-11-13-19-12-6-2-5-9-17(12)29-18(19)10-16(20(13)26)25(27)28/h3-4,7-8,10-11,26H,2,5-6,9H2,1H3/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -7.18749  SlogP: 4.92184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142588  Sterimol/B1: 2.92571  Sterimol/B2: 2.99098  Sterimol/B3: 5.0196
  Sterimol/B4: 7.93865  Sterimol/L: 16.4268 
 
 Surface and Volume Properties
  Accessible surface: 624.211  Positive charged surface: 394.71  Negative charged surface: 223.896  Volume: 350.125
  Hydrophobic surface: 473.777  Hydrophilic surface: 150.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.