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MAYBRIDGE-ZINC00166671

 MMsINC code: MMs02145269
Type: Neutral
Formula: C9H7N5
SMILES:   n1c(NC=C(C#N)C#N)cccc1N
InChI:   InChI=1/C9H7N5/c10-4-7(5-11)6-13-9-3-1-2-8(12)14-9/h1-3,6H,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=26.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.19 g/mol  logS: -1.3035  SlogP: 1.00677  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.25916e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09848  Sterimol/B3: 2.54683
  Sterimol/B4: 6.4324  Sterimol/L: 13.1103 
 
 Surface and Volume Properties
  Accessible surface: 393.356  Positive charged surface: 203.939  Negative charged surface: 189.417  Volume: 176.125
  Hydrophobic surface: 129.087  Hydrophilic surface: 264.269
 
 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


MMs02145270
MAYBRIDGE-ZINC00166671