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ASINEX-ZINC04945061

 MMsINC code: MMs00409997
Type: Tautomer
Formula: C10H16N4
SMILES:   n1c(cc(nc1C)N1CCNCC1)C
InChI:   InChI=1/C10H16N4/c1-8-7-10(13-9(2)12-8)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.266 g/mol  logS: -0.74787  SlogP: 0.50304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617439  Sterimol/B1: 2.24561  Sterimol/B2: 2.82231  Sterimol/B3: 3.29074
  Sterimol/B4: 6.9298  Sterimol/L: 11.9543 
 
 Surface and Volume Properties
  Accessible surface: 418.897  Positive charged surface: 337.733  Negative charged surface: 81.1642  Volume: 199.125
  Hydrophobic surface: 348.589  Hydrophilic surface: 70.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00409996
ASINEX-ZINC04945061