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PUBCHEM-ZINC05955069

 MMsINC code: MMs03458867
Type: Ionized
Formula: C10H12N7+
SMILES:   [nH+]1c[nH]cc1CCNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6,8H,1-2H2,(H,11,13)(H,12,14,15,16,17)/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.255 g/mol  logS: -1.95648  SlogP: -0.78973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510888  Sterimol/B1: 2.20374  Sterimol/B2: 3.32643  Sterimol/B3: 3.85123
  Sterimol/B4: 5.71225  Sterimol/L: 14.2133 
 
 Surface and Volume Properties
  Accessible surface: 453.862  Positive charged surface: 383.198  Negative charged surface: 70.6648  Volume: 214.125
  Hydrophobic surface: 180.842  Hydrophilic surface: 273.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03458866
PUBCHEM-ZINC05955069