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NCID-ZINC05845190

 MMsINC code: MMs02506528
Type: Neutral
Formula: C12H11N5
SMILES:   [nH]1cc(c2c1N=CN(N)C2=N)-c1ccccc1
InChI:   InChI=1/C12H11N5/c13-11-10-9(8-4-2-1-3-5-8)6-15-12(10)16-7-17(11)14/h1-7,13,15H,14H2/b13-11-

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Potential Energy
Epot(MMFF94)=81.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.255 g/mol  logS: -3.44928  SlogP: 1.85617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564167  Sterimol/B1: 1.46565  Sterimol/B2: 1.75171  Sterimol/B3: 3.96956
  Sterimol/B4: 7.55726  Sterimol/L: 12.5966 
 
 Surface and Volume Properties
  Accessible surface: 425.317  Positive charged surface: 256.506  Negative charged surface: 168.812  Volume: 213.875
  Hydrophobic surface: 233.758  Hydrophilic surface: 191.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.