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PUBCHEM-ZINC02012590

 MMsINC code: MMs02850157
Type: Neutral
Formula: C10H19N5
SMILES:   n1c(nc(nc1NC(CC)C)NCC)C
InChI:   InChI=1/C10H19N5/c1-5-7(3)12-10-14-8(4)13-9(15-10)11-6-2/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-51.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -2.42229  SlogP: 1.82222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871028  Sterimol/B1: 2.15412  Sterimol/B2: 2.23405  Sterimol/B3: 5.31556
  Sterimol/B4: 6.80386  Sterimol/L: 14.3611 
 
 Surface and Volume Properties
  Accessible surface: 477.963  Positive charged surface: 365.362  Negative charged surface: 112.601  Volume: 223.625
  Hydrophobic surface: 326.627  Hydrophilic surface: 151.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.