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ASINEX-ZINC00069453

 MMsINC code: MMs00068753
Type: Tautomer
Formula: C12H19N5
SMILES:   n1c(cc(nc1NC(=N)N1CCCCC1)C)C
InChI:   InChI=1/C12H19N5/c1-9-8-10(2)15-12(14-9)16-11(13)17-6-4-3-5-7-17/h8H,3-7H2,1-2H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-13.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -2.40849  SlogP: 1.92601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347975  Sterimol/B1: 2.1241  Sterimol/B2: 2.89754  Sterimol/B3: 3.21339
  Sterimol/B4: 7.27961  Sterimol/L: 14.0362 
 
 Surface and Volume Properties
  Accessible surface: 479.525  Positive charged surface: 357.914  Negative charged surface: 121.611  Volume: 239.375
  Hydrophobic surface: 394.132  Hydrophilic surface: 85.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00068752
ASINEX-ZINC00069453