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CHEMBRIDGE-ZINC04093871

 MMsINC code: MMs00761481
Type: Neutral
Formula: C10H12N4O3
SMILES:   o1nc2c(n1)ccc([N+](=O)[O-])c2N(CC)CC
InChI:   InChI=1/C10H12N4O3/c1-3-13(4-2)10-8(14(15)16)6-5-7-9(10)12-17-11-7/h5-6H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=155.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -3.21159  SlogP: 1.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366901  Sterimol/B1: 2.39934  Sterimol/B2: 5.02881  Sterimol/B3: 5.17421
  Sterimol/B4: 6.09929  Sterimol/L: 10.8971 
 
 Surface and Volume Properties
  Accessible surface: 402.091  Positive charged surface: 226.07  Negative charged surface: 176.021  Volume: 206.75
  Hydrophobic surface: 211.468  Hydrophilic surface: 190.623
 
 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.