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CHEMBLOCK-ZINC00141306

 MMsINC code: MMs00501687
Type: Tautomer
Formula: C10H14N8+2
SMILES:   [nH+]1ccn(c1)Cc1nnc(n1N)Cn1cc[nH+]c1
InChI:   InChI=1/C10H12N8/c11-18-9(5-16-3-1-12-7-16)14-15-10(18)6-17-4-2-13-8-17/h1-4,7-8H,5-6,11H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.278 g/mol  logS: -0.11043  SlogP: -1.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874101  Sterimol/B1: 3.10025  Sterimol/B2: 3.63211  Sterimol/B3: 3.87623
  Sterimol/B4: 4.41427  Sterimol/L: 14.3329 
 
 Surface and Volume Properties
  Accessible surface: 468.756  Positive charged surface: 422.458  Negative charged surface: 46.2978  Volume: 233
  Hydrophobic surface: 176.132  Hydrophilic surface: 292.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00501686
CHEMBLOCK-ZINC00141306