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PUBCHEM-ZINC01861481

 MMsINC code: MMs02828495
Type: Neutral
Formula: C10H12N4O
SMILES:   OC\C=C\Cn1c2ncnc(N)c2cc1
InChI:   InChI=1/C10H12N4O/c11-9-8-3-5-14(4-1-2-6-15)10(8)13-7-12-9/h1-3,5,7,15H,4,6H2,(H2,11,12,13)/b2-1+

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Potential Energy
Epot(MMFF94)=19.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.233 g/mol  logS: -2.04413  SlogP: 0.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107041  Sterimol/B1: 2.39432  Sterimol/B2: 3.45144  Sterimol/B3: 3.45781
  Sterimol/B4: 6.5731  Sterimol/L: 13.2885 
 
 Surface and Volume Properties
  Accessible surface: 425.168  Positive charged surface: 307.306  Negative charged surface: 112.848  Volume: 198.625
  Hydrophobic surface: 185.452  Hydrophilic surface: 239.716
 
 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.