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CHEMDIV-ZINC03894809

 MMsINC code: MMs00917417
Type: Tautomer
Formula: C12H18N6
SMILES:   [nH]1c2ncnc(NCCCN3CCCC3)c2nc1
InChI:   InChI=1/C12H18N6/c1-2-6-18(5-1)7-3-4-13-11-10-12(15-8-14-10)17-9-16-11/h8-9H,1-7H2,(H2,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -2.2317  SlogP: 1.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290023  Sterimol/B1: 2.45226  Sterimol/B2: 2.8033  Sterimol/B3: 3.42833
  Sterimol/B4: 6.71409  Sterimol/L: 16.3841 
 
 Surface and Volume Properties
  Accessible surface: 503.241  Positive charged surface: 434.016  Negative charged surface: 69.2248  Volume: 242.75
  Hydrophobic surface: 363.326  Hydrophilic surface: 139.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs00917416
CHEMDIV-ZINC03894809