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PUBCHEM-ZINC05832680

 MMsINC code: MMs03406293
Type: Neutral
Formula: C11H18ClN7O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1N(CCC)CC)N
InChI:   InChI=1/C11H18ClN7O/c1-3-5-19(4-2)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h3-5H2,1-2H3,(H2,13,17)(H4,14,15,18,20)

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Potential Energy
Epot(MMFF94)=95.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.766 g/mol  logS: -1.87548  SlogP: 0.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121047  Sterimol/B1: 2.22388  Sterimol/B2: 4.04051  Sterimol/B3: 5.08494
  Sterimol/B4: 7.28844  Sterimol/L: 15.3783 
 
 Surface and Volume Properties
  Accessible surface: 536.73  Positive charged surface: 362.035  Negative charged surface: 174.695  Volume: 267.875
  Hydrophobic surface: 233.246  Hydrophilic surface: 303.484
 
 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


MMs03406294
PUBCHEM-ZINC05832680