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COMGENEX-ZINC06713752

 MMsINC code: MMs01192509
Type: Neutral
Formula: C23H20N4O3
SMILES:   O=C(NCc1cccnc1)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N4O3/c28-23(26-14-16-5-4-10-24-13-16)12-20(17-6-3-7-18(11-17)27(29)30)21-15-25-22-9-2-1-8-19(21)22/h1-11,13,15,20,25H,12,14H2,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -4.70675  SlogP: 4.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136252  Sterimol/B1: 2.50472  Sterimol/B2: 2.93496  Sterimol/B3: 6.01271
  Sterimol/B4: 10.0539  Sterimol/L: 17.7991 
 
 Surface and Volume Properties
  Accessible surface: 682.575  Positive charged surface: 387.377  Negative charged surface: 290.483  Volume: 375.5
  Hydrophobic surface: 505.193  Hydrophilic surface: 177.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.