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PUBCHEM-ZINC05115990

 MMsINC code: MMs03203790
Type: Neutral
Formula: C10H16N4O3
SMILES:   OC(CN1C(C)C1C)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C10H16N4O3/c1-7-8(2)13(7)6-9(15)5-12-4-3-11-10(12)14(16)17/h3-4,7-9,15H,5-6H2,1-2H3/t7-,8+,9-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=71.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -1.77369  SlogP: 0.5112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798736  Sterimol/B1: 2.85464  Sterimol/B2: 3.25799  Sterimol/B3: 3.64302
  Sterimol/B4: 5.39286  Sterimol/L: 13.4403 
 
 Surface and Volume Properties
  Accessible surface: 456.703  Positive charged surface: 292.211  Negative charged surface: 164.492  Volume: 224.125
  Hydrophobic surface: 317.981  Hydrophilic surface: 138.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03203791
PUBCHEM-ZINC05115990