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NCID-ZINC01718452

 MMsINC code: MMs02343805
Type: Tautomer
Formula: C12H20N6
SMILES:   n1c(nc2n(ncc2c1NCCCN(C)C)C)C
InChI:   InChI=1/C12H20N6/c1-9-15-11(13-6-5-7-17(2)3)10-8-14-18(4)12(10)16-9/h8H,5-7H2,1-4H3,(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -1.42864  SlogP: 1.39452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270088  Sterimol/B1: 1.98054  Sterimol/B2: 2.97447  Sterimol/B3: 3.19526
  Sterimol/B4: 7.77342  Sterimol/L: 16.4465 
 
 Surface and Volume Properties
  Accessible surface: 529.301  Positive charged surface: 462.159  Negative charged surface: 62.379  Volume: 256.75
  Hydrophobic surface: 461.621  Hydrophilic surface: 67.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02343804
NCID-ZINC01718452