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NCID-ZINC05839151

 MMsINC code: MMs02505223
Type: Ionized
Formula: C11H14N3O2-
SMILES:   O=C([O-])CN(C)c1nc2CCCCc2cn1
InChI:   InChI=1/C11H15N3O2/c1-14(7-10(15)16)11-12-6-8-4-2-3-5-9(8)13-11/h6H,2-5,7H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -2.16199  SlogP: -0.45856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596388  Sterimol/B1: 2.0828  Sterimol/B2: 2.59224  Sterimol/B3: 3.58078
  Sterimol/B4: 6.10841  Sterimol/L: 12.7976 
 
 Surface and Volume Properties
  Accessible surface: 432.993  Positive charged surface: 328.727  Negative charged surface: 104.266  Volume: 212
  Hydrophobic surface: 331.019  Hydrophilic surface: 101.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02505222
NCID-ZINC05839151