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CHEMBLOCK-ZINC00093078

 MMsINC code: MMs00496658
Type: Neutral
Formula: C9H6N7-
SMILES:   n1n(ncc1-c1nnn[n-]1)-c1ccccc1
InChI:   InChI=1/C9H6N7/c1-2-4-7(5-3-1)16-10-6-8(13-16)9-11-14-15-12-9/h1-6H/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.196 g/mol  logS: -1.68848  SlogP: 0.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.37135e-09  Sterimol/B1: 2.09709  Sterimol/B2: 2.09771  Sterimol/B3: 3.54561
  Sterimol/B4: 4.41572  Sterimol/L: 14.2561 
 
 Surface and Volume Properties
  Accessible surface: 403.329  Positive charged surface: 164.493  Negative charged surface: 238.836  Volume: 186.375
  Hydrophobic surface: 239.696  Hydrophilic surface: 163.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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


MMs00496659
CHEMBLOCK-ZINC00093078