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IBS-ZINC04599818

 MMsINC code: MMs01887226
Type: Neutral
Formula: C10H9N7
SMILES:   [nH]1nc(N)c(N=Nc2ccccc2C#N)c1N
InChI:   InChI=1/C10H9N7/c11-5-6-3-1-2-4-7(6)14-15-8-9(12)16-17-10(8)13/h1-4H,(H5,12,13,16,17)/b15-14+

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Potential Energy
Epot(MMFF94)=56.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.231 g/mol  logS: -2.12893  SlogP: 1.86118  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71826e-06  Sterimol/B1: 2.09921  Sterimol/B2: 2.09929  Sterimol/B3: 3.46378
  Sterimol/B4: 6.26399  Sterimol/L: 13.1382 
 
 Surface and Volume Properties
  Accessible surface: 431.145  Positive charged surface: 245.08  Negative charged surface: 186.065  Volume: 207.75
  Hydrophobic surface: 192.304  Hydrophilic surface: 238.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.