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APOLLO-ZINC00163706

 MMsINC code: MMs00047277
Type: Neutral
Formula: C9H16ClN5
SMILES:   Clc1nc(nc(n1)NCC)NC(C)(C)C
InChI:   InChI=1/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-44.6307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.715 g/mol  logS: -3.89147  SlogP: 2.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613169  Sterimol/B1: 2.80808  Sterimol/B2: 3.62387  Sterimol/B3: 3.6244
  Sterimol/B4: 6.35259  Sterimol/L: 14.3819 
 
 Surface and Volume Properties
  Accessible surface: 454.772  Positive charged surface: 292.323  Negative charged surface: 162.449  Volume: 219.375
  Hydrophobic surface: 289.296  Hydrophilic surface: 165.476
 
 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.