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ACROSORGANICS-ZINC00066064

 MMsINC code: MMs00003656
Type: Tautomer
Formula: C8H12N4
SMILES:   n1cccnc1N1CCNCC1
InChI:   InChI=1/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -0.73267  SlogP: -0.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578629  Sterimol/B1: 2.87818  Sterimol/B2: 2.92578  Sterimol/B3: 3.55585
  Sterimol/B4: 3.63082  Sterimol/L: 11.6043 
 
 Surface and Volume Properties
  Accessible surface: 359.352  Positive charged surface: 318.223  Negative charged surface: 41.1288  Volume: 163.75
  Hydrophobic surface: 293.517  Hydrophilic surface: 65.835
 
 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:


MMs00003655
ACROSORGANICS-ZINC00066064