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CHEMBRIDGE-ZINC03879023

 MMsINC code: MMs00756071
Type: Neutral
Formula: C14H12N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H12N4O3/c1-8-3-4-10(7-9(8)2)15-11-5-6-12(18(19)20)14-13(11)16-21-17-14/h3-7,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.275 g/mol  logS: -5.19792  SlogP: 3.49144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511415  Sterimol/B1: 2.49786  Sterimol/B2: 3.8568  Sterimol/B3: 4.4632
  Sterimol/B4: 4.73789  Sterimol/L: 14.7069 
 
 Surface and Volume Properties
  Accessible surface: 482.682  Positive charged surface: 241.966  Negative charged surface: 240.716  Volume: 247.5
  Hydrophobic surface: 294.714  Hydrophilic surface: 187.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.