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NCID-ZINC04771771

 MMsINC code: MMs02402851
Type: Ionized
Formula: C17H20N3O3-
SMILES:   O=C1NC(=NC(CCC(=O)[O-])=C1CCCCc1ccccc1)N
InChI:   InChI=1/C17H21N3O3/c18-17-19-14(10-11-15(21)22)13(16(23)20-17)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,21,22)(H3,18,19,20,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.9305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -3.99751  SlogP: 0.62807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436458  Sterimol/B1: 2.89182  Sterimol/B2: 3.65628  Sterimol/B3: 5.01908
  Sterimol/B4: 6.27913  Sterimol/L: 17.1283 
 
 Surface and Volume Properties
  Accessible surface: 594.908  Positive charged surface: 368.304  Negative charged surface: 226.604  Volume: 307
  Hydrophobic surface: 345.304  Hydrophilic surface: 249.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02402850
NCID-ZINC04771771