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NCID-ZINC01699648

 MMsINC code: MMs02329658
Type: Neutral
Formula: C8H9N5O2
SMILES:   O=[N+]([O-])c1c2c([nH]c1)ncnc2N(C)C
InChI:   InChI=1/C8H9N5O2/c1-12(2)8-6-5(13(14)15)3-9-7(6)10-4-11-8/h3-4H,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=81.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -2.8436  SlogP: 0.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154032  Sterimol/B1: 2.40971  Sterimol/B2: 4.71649  Sterimol/B3: 4.94624
  Sterimol/B4: 5.53084  Sterimol/L: 9.80469 
 
 Surface and Volume Properties
  Accessible surface: 375.859  Positive charged surface: 267.902  Negative charged surface: 104.332  Volume: 178.875
  Hydrophobic surface: 205.145  Hydrophilic surface: 170.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.