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NCID-ZINC04691818

 MMsINC code: MMs02393465
Type: Tautomer
Formula: C11H18N6
SMILES:   [nH]1c2ncnc(NCCN(CC)CC)c2nc1
InChI:   InChI=1/C11H18N6/c1-3-17(4-2)6-5-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,3-6H2,1-2H3,(H2,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -2.13197  SlogP: 1.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549444  Sterimol/B1: 2.23371  Sterimol/B2: 2.4242  Sterimol/B3: 4.4659
  Sterimol/B4: 6.64668  Sterimol/L: 14.4674 
 
 Surface and Volume Properties
  Accessible surface: 485.365  Positive charged surface: 401.643  Negative charged surface: 83.7214  Volume: 238.25
  Hydrophobic surface: 304.559  Hydrophilic surface: 180.806
 
 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:


MMs02393463
NCID-ZINC04691818