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NCID-ZINC04806105

 MMsINC code: MMs02409048
Type: Neutral
Formula: C10H8ClN5O
SMILES:   Clc1nc(NCc2occc2)c2nc[nH]c2n1
InChI:   InChI=1/C10H8ClN5O/c11-10-15-8(7-9(16-10)14-5-13-7)12-4-6-2-1-3-17-6/h1-3,5H,4H2,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=32.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.661 g/mol  logS: -4.43516  SlogP: 2.4778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472534  Sterimol/B1: 2.99898  Sterimol/B2: 3.50482  Sterimol/B3: 4.07567
  Sterimol/B4: 6.54417  Sterimol/L: 13.3519 
 
 Surface and Volume Properties
  Accessible surface: 451.111  Positive charged surface: 248.078  Negative charged surface: 203.033  Volume: 209.5
  Hydrophobic surface: 327.563  Hydrophilic surface: 123.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.