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PUBCHEM-ZINC06568065

 MMsINC code: MMs03802009
Type: Neutral
Formula: C15H15N5O4
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1\C(=C\c2ccccc2)\C(=O)NC1=O
InChI:   InChI=1/C15H15N5O4/c16-19-18-10-7-13(24-12(10)8-21)20-11(14(22)17-15(20)23)6-9-4-2-1-3-5-9/h1-6,10,12-13,21H,7-8H2,(H,17,22,23)/b11-6+/t10-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.316 g/mol  logS: -2.71132  SlogP: 1.3655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108311  Sterimol/B1: 3.71213  Sterimol/B2: 4.08758  Sterimol/B3: 4.56677
  Sterimol/B4: 6.52301  Sterimol/L: 15.2287 
 
 Surface and Volume Properties
  Accessible surface: 545.379  Positive charged surface: 312.288  Negative charged surface: 233.091  Volume: 284.75
  Hydrophobic surface: 302.344  Hydrophilic surface: 243.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.