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NCID-ZINC01718419

 MMsINC code: MMs02343782
Type: Neutral
Formula: C7H10N6
SMILES:   n1n(c2N=C(N\C(=N/N)\c2c1)C)C
InChI:   InChI=1/C7H10N6/c1-4-10-6(12-8)5-3-9-13(2)7(5)11-4/h3H,8H2,1-2H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=66.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.02081  SlogP: 0.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522529  Sterimol/B1: 2.42708  Sterimol/B2: 2.57332  Sterimol/B3: 3.31374
  Sterimol/B4: 6.70256  Sterimol/L: 9.89997 
 
 Surface and Volume Properties
  Accessible surface: 370.33  Positive charged surface: 267.647  Negative charged surface: 102.683  Volume: 166.125
  Hydrophobic surface: 221.768  Hydrophilic surface: 148.562
 
 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.