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KEYORGANICS-ZINC04073530

 MMsINC code: MMs02121190
Type: Neutral
Formula: C11H11N7O
SMILES:   O=C(NNC(=N)C=1C=Nc2n(nc(c2)C)C=1)CC#N
InChI:   InChI=1/C11H11N7O/c1-7-4-9-14-5-8(6-18(9)17-7)11(13)16-15-10(19)2-3-12/h4-6H,2H2,1H3,(H2,13,16)(H,15,19)

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Potential Energy
Epot(MMFF94)=69.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.257 g/mol  logS: -1.84453  SlogP: 0.260074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00559664  Sterimol/B1: 2.37517  Sterimol/B2: 2.51189  Sterimol/B3: 3.70817
  Sterimol/B4: 3.90227  Sterimol/L: 17.8778 
 
 Surface and Volume Properties
  Accessible surface: 488.868  Positive charged surface: 275.563  Negative charged surface: 213.305  Volume: 231.75
  Hydrophobic surface: 240.614  Hydrophilic surface: 248.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.