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PUBCHEM-ZINC05117642

 MMsINC code: MMs03205209
Type: Ionized
Formula: C10H15N2O2-
SMILES:   O=C([O-])CCCCCCn1ccnc1
InChI:   InChI=1/C10H16N2O2/c13-10(14)5-3-1-2-4-7-12-8-6-11-9-12/h6,8-9H,1-5,7H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.39678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -1.14185  SlogP: 0.8499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585015  Sterimol/B1: 2.22245  Sterimol/B2: 2.87756  Sterimol/B3: 3.28475
  Sterimol/B4: 4.09233  Sterimol/L: 15.8036 
 
 Surface and Volume Properties
  Accessible surface: 441.744  Positive charged surface: 313.64  Negative charged surface: 128.104  Volume: 199.75
  Hydrophobic surface: 302.231  Hydrophilic surface: 139.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03205208
PUBCHEM-ZINC05117642