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NCID-ZINC01865678

 MMsINC code: MMs02375019
Type: Neutral
Formula: C13H11N5O3
SMILES:   O=C1NC(=O)NC=C1CN1C=Nc2ncc(cc2C1=O)C
InChI:   InChI=1/C13H11N5O3/c1-7-2-9-10(14-3-7)16-6-18(12(9)20)5-8-4-15-13(21)17-11(8)19/h2-4,6H,5H2,1H3,(H2,15,17,19,21)

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Potential Energy
Epot(MMFF94)=-8.78771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.263 g/mol  logS: -2.02743  SlogP: 0.22892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959728  Sterimol/B1: 2.92144  Sterimol/B2: 3.45259  Sterimol/B3: 4.20296
  Sterimol/B4: 5.55047  Sterimol/L: 14.4694 
 
 Surface and Volume Properties
  Accessible surface: 471.542  Positive charged surface: 294.917  Negative charged surface: 176.625  Volume: 243.625
  Hydrophobic surface: 225.571  Hydrophilic surface: 245.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.