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PUBCHEM-ZINC02012986

 MMsINC code: MMs02850288
Type: Neutral
Formula: C10H19N5
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)C
InChI:   InChI=1/C10H19N5/c1-6(2)11-9-13-8(5)14-10(15-9)12-7(3)4/h6-7H,1-5H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-47.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -2.54773  SlogP: 1.82062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742131  Sterimol/B1: 1.98336  Sterimol/B2: 2.48548  Sterimol/B3: 4.03202
  Sterimol/B4: 6.6742  Sterimol/L: 14.2777 
 
 Surface and Volume Properties
  Accessible surface: 475.901  Positive charged surface: 353.558  Negative charged surface: 122.343  Volume: 224.25
  Hydrophobic surface: 310.6  Hydrophilic surface: 165.301
 
 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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Ions/Tautomers related molecules: no related molecules available.