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NCID-ZINC04353478

 MMsINC code: MMs02383822
Type: Neutral
Formula: C7H10N6
SMILES:   [nH]1ncc2c1nc(nc2NC)NC
InChI:   InChI=1/C7H10N6/c1-8-5-4-3-10-13-6(4)12-7(9-2)11-5/h3H,1-2H3,(H3,8,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=4.72911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.84088  SlogP: 0.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236968  Sterimol/B1: 1.969  Sterimol/B2: 2.37493  Sterimol/B3: 2.37519
  Sterimol/B4: 7.55688  Sterimol/L: 10.9258 
 
 Surface and Volume Properties
  Accessible surface: 376.498  Positive charged surface: 331.783  Negative charged surface: 38.6277  Volume: 166.875
  Hydrophobic surface: 238.631  Hydrophilic surface: 137.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.