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IBS-ZINC05323954

 MMsINC code: MMs01939260
Type: Neutral
Formula: C14H14ClN5O2
SMILES:   Clc1cc(ccc1NC(=O)C1n2nc(nc2NC(=O)C1)C)C
InChI:   InChI=1/C14H14ClN5O2/c1-7-3-4-10(9(15)5-7)17-13(22)11-6-12(21)18-14-16-8(2)19-20(11)14/h3-5,11H,6H2,1-2H3,(H,17,22)(H,16,18,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=49.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.752 g/mol  logS: -3.90891  SlogP: 2.16584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113567  Sterimol/B1: 2.7907  Sterimol/B2: 4.96756  Sterimol/B3: 5.18016
  Sterimol/B4: 5.74404  Sterimol/L: 14.2296 
 
 Surface and Volume Properties
  Accessible surface: 538.465  Positive charged surface: 291.111  Negative charged surface: 247.354  Volume: 274.125
  Hydrophobic surface: 393.456  Hydrophilic surface: 145.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.