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NCID-ZINC01652230

 MMsINC code: MMs02291509
Type: Neutral
Formula: C12H10ClN5O
SMILES:   Clc1ccccc1Cn1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C12H10ClN5O/c13-8-4-2-1-3-7(8)5-18-6-15-9-10(18)16-12(14)17-11(9)19/h1-4,6H,5H2,(H3,14,16,17,19)

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Potential Energy
Epot(MMFF94)=25.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.699 g/mol  logS: -3.60326  SlogP: 1.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118415  Sterimol/B1: 2.55687  Sterimol/B2: 3.13657  Sterimol/B3: 4.02365
  Sterimol/B4: 6.85789  Sterimol/L: 11.8986 
 
 Surface and Volume Properties
  Accessible surface: 453.716  Positive charged surface: 256.616  Negative charged surface: 197.1  Volume: 236.125
  Hydrophobic surface: 268.587  Hydrophilic surface: 185.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.