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CHEMBRIDGE-ZINC00618084

 MMsINC code: MMs00635110
Type: Neutral
Formula: C15H17N3O3
SMILES:   o1nc(nc1CCC1CCCC1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H17N3O3/c19-18(20)13-8-6-12(7-9-13)15-16-14(21-17-15)10-5-11-3-1-2-4-11/h6-9,11H,1-5,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -6.81026  SlogP: 3.76757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392849  Sterimol/B1: 2.97083  Sterimol/B2: 3.35807  Sterimol/B3: 3.53029
  Sterimol/B4: 5.50146  Sterimol/L: 18.1003 
 
 Surface and Volume Properties
  Accessible surface: 536.342  Positive charged surface: 313.348  Negative charged surface: 222.994  Volume: 268.25
  Hydrophobic surface: 406.794  Hydrophilic surface: 129.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.