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NCID-ZINC01698763

 MMsINC code: MMs02329056
Type: Neutral
Formula: C10H9N5O
SMILES:   o1cccc1Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H9N5O/c11-9-8-10(13-5-12-9)15(6-14-8)4-7-2-1-3-16-7/h1-3,5-6H,4H2,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=33.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.216 g/mol  logS: -2.91756  SlogP: 1.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125811  Sterimol/B1: 2.22735  Sterimol/B2: 4.32793  Sterimol/B3: 4.61348
  Sterimol/B4: 4.86381  Sterimol/L: 12.4169 
 
 Surface and Volume Properties
  Accessible surface: 411.32  Positive charged surface: 278.471  Negative charged surface: 132.85  Volume: 195
  Hydrophobic surface: 238.746  Hydrophilic surface: 172.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.