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COMGENEX-ZINC06773261

 MMsINC code: MMs01205157
Type: Neutral
Formula: C21H17N5O4
SMILES:   o1cccc1-c1nc(NCCNC(=O)c2cc([N+](=O)[O-])ccc2)c2c(n1)cccc2
InChI:   InChI=1/C21H17N5O4/c27-21(14-5-3-6-15(13-14)26(28)29)23-11-10-22-19-16-7-1-2-8-17(16)24-20(25-19)18-9-4-12-30-18/h1-9,12-13H,10-11H2,(H,23,27)(H,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.398 g/mol  logS: -7.22595  SlogP: 3.6399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278985  Sterimol/B1: 2.37354  Sterimol/B2: 2.37718  Sterimol/B3: 2.56397
  Sterimol/B4: 10.7717  Sterimol/L: 19.9178 
 
 Surface and Volume Properties
  Accessible surface: 684.546  Positive charged surface: 341.637  Negative charged surface: 337.373  Volume: 365.5
  Hydrophobic surface: 504.98  Hydrophilic surface: 179.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.