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NCID-ZINC00040831

 MMsINC code: MMs02213202
Type: Neutral
Formula: C12H18N6
SMILES:   n1c(N)c2nc(C(C)C)c(nc2nc1N)C(C)C
InChI:   InChI=1/C12H18N6/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11/h5-6H,1-4H3,(H4,13,14,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -2.61262  SlogP: 1.831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131973  Sterimol/B1: 2.12359  Sterimol/B2: 2.65686  Sterimol/B3: 4.55582
  Sterimol/B4: 7.30646  Sterimol/L: 11.9023 
 
 Surface and Volume Properties
  Accessible surface: 474.802  Positive charged surface: 348.334  Negative charged surface: 126.468  Volume: 244.875
  Hydrophobic surface: 194.556  Hydrophilic surface: 280.246
 
 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.