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KEYORGANICS-ZINC01392884

 MMsINC code: MMs02101005
Type: Neutral
Formula: C10H9N3O2
SMILES:   OC(=O)c1ncn(c1)-c1nc(ccc1)C
InChI:   InChI=1/C10H9N3O2/c1-7-3-2-4-9(12-7)13-5-8(10(14)15)11-6-13/h2-6H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=46.6201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -1.1958  SlogP: 1.27392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00689191  Sterimol/B1: 2.10064  Sterimol/B2: 2.20997  Sterimol/B3: 2.51227
  Sterimol/B4: 6.20999  Sterimol/L: 13.3019 
 
 Surface and Volume Properties
  Accessible surface: 406.084  Positive charged surface: 239.81  Negative charged surface: 166.274  Volume: 186.625
  Hydrophobic surface: 255.925  Hydrophilic surface: 150.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02101006
KEYORGANICS-ZINC01392884