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NCID-ZINC05606503

 MMsINC code: MMs02479765
Type: Neutral
Formula: C13H14N6
SMILES:   n1n(c2N=C(N\C(=N/N)\c2c1)CC)-c1ccccc1
InChI:   InChI=1/C13H14N6/c1-2-11-16-12(18-14)10-8-15-19(13(10)17-11)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=102.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.297 g/mol  logS: -3.04644  SlogP: 1.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526411  Sterimol/B1: 2.57102  Sterimol/B2: 2.78762  Sterimol/B3: 2.81646
  Sterimol/B4: 8.49134  Sterimol/L: 13.279 
 
 Surface and Volume Properties
  Accessible surface: 467.165  Positive charged surface: 292.82  Negative charged surface: 174.345  Volume: 243.5
  Hydrophobic surface: 313.531  Hydrophilic surface: 153.634
 
 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.