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NCID-ZINC01624281

 MMsINC code: MMs02271334
Type: Neutral
Formula: C7H10N6
SMILES:   n1cnc2n(ncc2c1NNC)C
InChI:   InChI=1/C7H10N6/c1-8-12-6-5-3-11-13(2)7(5)10-4-9-6/h3-4,8H,1-2H3,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -0.85241  SlogP: 0.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180128  Sterimol/B1: 2.35992  Sterimol/B2: 2.61323  Sterimol/B3: 3.63709
  Sterimol/B4: 5.28228  Sterimol/L: 12.8051 
 
 Surface and Volume Properties
  Accessible surface: 381.933  Positive charged surface: 326.183  Negative charged surface: 49.7665  Volume: 167.25
  Hydrophobic surface: 259.235  Hydrophilic surface: 122.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.