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NCID-ZINC01625229

 MMsINC code: MMs02272042
Type: Neutral
Formula: C14H12IN5O2
SMILES:   ICCn1c2c(nc1)N=C(NC2=O)NC(=O)c1ccccc1
InChI:   InChI=1/C14H12IN5O2/c15-6-7-20-8-16-11-10(20)13(22)19-14(17-11)18-12(21)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,18,19,21,22)

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Potential Energy
Epot(MMFF94)=17.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.187 g/mol  logS: -4.95856  SlogP: 1.7454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0143733  Sterimol/B1: 2.72297  Sterimol/B2: 2.98754  Sterimol/B3: 3.71002
  Sterimol/B4: 4.41557  Sterimol/L: 18.8477 
 
 Surface and Volume Properties
  Accessible surface: 552.484  Positive charged surface: 284.857  Negative charged surface: 267.627  Volume: 288.125
  Hydrophobic surface: 395.051  Hydrophilic surface: 157.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.