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PUBCHEM-ZINC02024103

 MMsINC code: MMs02857529
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=C1N(C)C(=O)N(c2ncc(nc12)C(C)C)C
InChI:   InChI=1/C11H14N4O2/c1-6(2)7-5-12-9-8(13-7)10(16)15(4)11(17)14(9)3/h5-6H,1-4H3

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Potential Energy
Epot(MMFF94)=45.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -0.39075  SlogP: 1.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625723  Sterimol/B1: 2.49171  Sterimol/B2: 4.21016  Sterimol/B3: 4.32307
  Sterimol/B4: 4.75758  Sterimol/L: 12.7117 
 
 Surface and Volume Properties
  Accessible surface: 438.645  Positive charged surface: 334.572  Negative charged surface: 104.073  Volume: 219.125
  Hydrophobic surface: 291.931  Hydrophilic surface: 146.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.