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PUBCHEM-ZINC05778221

 MMsINC code: MMs03383124
Type: Neutral
Formula: C14H15N3O4
SMILES:   OC(=O)C1CC=CCC1C(=O)NNC(=O)c1ccncc1
InChI:   InChI=1/C14H15N3O4/c18-12(9-5-7-15-8-6-9)16-17-13(19)10-3-1-2-4-11(10)14(20)21/h1-2,5-8,10-11H,3-4H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -0.48466  SlogP: 0.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296552  Sterimol/B1: 2.48435  Sterimol/B2: 3.43258  Sterimol/B3: 3.51743
  Sterimol/B4: 6.30677  Sterimol/L: 16.0582 
 
 Surface and Volume Properties
  Accessible surface: 506.574  Positive charged surface: 330.345  Negative charged surface: 176.228  Volume: 259.25
  Hydrophobic surface: 301.875  Hydrophilic surface: 204.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03383125
PUBCHEM-ZINC05778221