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MAYBRIDGE-ZINC00165934

 MMsINC code: MMs02145084
Type: Neutral
Formula: C11H13N5
SMILES:   n12nc(cc1N=CC(C#N)=C2N)C(C)(C)C
InChI:   InChI=1/C11H13N5/c1-11(2,3)8-4-9-14-6-7(5-12)10(13)16(9)15-8/h4,6H,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=73.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -1.95622  SlogP: 1.54738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771182  Sterimol/B1: 2.2117  Sterimol/B2: 3.82205  Sterimol/B3: 4.07046
  Sterimol/B4: 4.89168  Sterimol/L: 13.6267 
 
 Surface and Volume Properties
  Accessible surface: 429.046  Positive charged surface: 273.368  Negative charged surface: 155.678  Volume: 211.875
  Hydrophobic surface: 204.534  Hydrophilic surface: 224.512
 
 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.