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PUBCHEM-ZINC05753585

 MMsINC code: MMs03371908
Type: Ionized
Formula: C16H15N4O2-
SMILES:   O=C([O-])c1cnc2n(ncc2c1NCCc1ccccc1)C
InChI:   InChI=1/C16H16N4O2/c1-20-15-12(10-19-20)14(13(9-18-15)16(21)22)17-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,17,18)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.322 g/mol  logS: -3.39621  SlogP: 1.34557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589355  Sterimol/B1: 2.11902  Sterimol/B2: 3.64314  Sterimol/B3: 3.64327
  Sterimol/B4: 8.74399  Sterimol/L: 15.1316 
 
 Surface and Volume Properties
  Accessible surface: 529.854  Positive charged surface: 342.277  Negative charged surface: 182.408  Volume: 279.75
  Hydrophobic surface: 413.51  Hydrophilic surface: 116.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03371907
PUBCHEM-ZINC05753585