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CHEMBRIDGE-ZINC04006691

 MMsINC code: MMs00758612
Type: Neutral
Formula: C10H12N4O3
SMILES:   o1nc2c(n1)ccc(NC(C)(C)C)c2[N+](=O)[O-]
InChI:   InChI=1/C10H12N4O3/c1-10(2,3)11-7-5-4-6-8(13-17-12-6)9(7)14(15)16/h4-5,11H,1-3H3

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Potential Energy
Epot(MMFF94)=149.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -3.40785  SlogP: 2.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125048  Sterimol/B1: 2.39162  Sterimol/B2: 3.5256  Sterimol/B3: 4.83809
  Sterimol/B4: 5.78105  Sterimol/L: 12.1699 
 
 Surface and Volume Properties
  Accessible surface: 412.483  Positive charged surface: 205.884  Negative charged surface: 206.598  Volume: 201.75
  Hydrophobic surface: 178.606  Hydrophilic surface: 233.877
 
 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.