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PUBCHEM-ZINC05853816

 MMsINC code: MMs03418430
Type: Neutral
Formula: C9H15ClN6O
SMILES:   Clc1nc(nc(n1)NCC)NC(C(=O)N)(C)C
InChI:   InChI=1/C9H15ClN6O/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5(11)17/h4H2,1-3H3,(H2,11,17)(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-29.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.713 g/mol  logS: -3.84282  SlogP: 0.6326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593162  Sterimol/B1: 3.35678  Sterimol/B2: 3.59892  Sterimol/B3: 3.61072
  Sterimol/B4: 6.5805  Sterimol/L: 14.7122 
 
 Surface and Volume Properties
  Accessible surface: 476.561  Positive charged surface: 292.722  Negative charged surface: 183.839  Volume: 228.875
  Hydrophobic surface: 240.449  Hydrophilic surface: 236.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.