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PUBCHEM-ZINC00387543

 MMsINC code: MMs02670772
Type: Neutral
Formula: C12H15N5O2
SMILES:   O=C1NC(=Nc2ncc(nc12)C)NC(=O)C(C)(C)C
InChI:   InChI=1/C12H15N5O2/c1-6-5-13-8-7(14-6)9(18)16-11(15-8)17-10(19)12(2,3)4/h5H,1-4H3,(H2,13,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=59.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.285 g/mol  logS: -1.29394  SlogP: 0.67822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430307  Sterimol/B1: 3.55886  Sterimol/B2: 3.62314  Sterimol/B3: 3.62547
  Sterimol/B4: 5.36192  Sterimol/L: 14.7783 
 
 Surface and Volume Properties
  Accessible surface: 483.845  Positive charged surface: 326.736  Negative charged surface: 157.108  Volume: 241.75
  Hydrophobic surface: 268.845  Hydrophilic surface: 215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.