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CHEMBLOCK-ZINC00052117

 MMsINC code: MMs00489559
Type: Neutral
Formula: C8H12N4O
SMILES:   O=C(NNc1nc(cc(n1)C)C)C
InChI:   InChI=1/C8H12N4O/c1-5-4-6(2)10-8(9-5)12-11-7(3)13/h4H,1-3H3,(H,11,13)(H,9,10,12)

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Potential Energy
Epot(MMFF94)=24.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.211 g/mol  logS: -1.423  SlogP: 0.55644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201224  Sterimol/B1: 1.969  Sterimol/B2: 2.51206  Sterimol/B3: 2.51291
  Sterimol/B4: 7.04879  Sterimol/L: 12.6916 
 
 Surface and Volume Properties
  Accessible surface: 407.948  Positive charged surface: 265.981  Negative charged surface: 141.968  Volume: 178.125
  Hydrophobic surface: 297.114  Hydrophilic surface: 110.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.