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NCID-ZINC04430094

 MMsINC code: MMs02388025
Type: Neutral
Formula: C5H2Cl2N4O
SMILES:   ClC=1NC(=O)c2[nH]c(Cl)nc2N=1
InChI:   InChI=1/C5H2Cl2N4O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-25.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.004 g/mol  logS: -3.41712  SlogP: 1.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.68499e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09756  Sterimol/B3: 3.74785
  Sterimol/B4: 4.01997  Sterimol/L: 11.7855 
 
 Surface and Volume Properties
  Accessible surface: 335.159  Positive charged surface: 107.39  Negative charged surface: 227.769  Volume: 142.75
  Hydrophobic surface: 80.0846  Hydrophilic surface: 255.0744
 
 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.