MMsINC Database Search


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MMsINC code: MMs02758115

Type: Ionized
Formula: C₁₂H₁₃N₂O₃-

SMILES:

O=C1N(Cc2c1cc(N)cc2)CCCC(=O)[O-]

InChI:

InChI=1/C12H14N2O3/c13-9-4-3-8-7-14(5-1-2-11(15)16)12(17)10(8)6-9/h3-4,6H,1-2,5,7,13H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2119 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -1.60828	SlogP: 0.0211	Reactive groups: 0

Topological Properties
Globularity: 0.0517115	Sterimol/B1: 3.1139	Sterimol/B2: 3.45071	Sterimol/B3: 3.75398
Sterimol/B4: 5.30019	Sterimol/L: 15.6571

Surface and Volume Properties
Accessible surface: 444.5	Positive charged surface: 277.613	Negative charged surface: 166.888	Volume: 217.5
Hydrophobic surface: 239.905	Hydrophilic surface: 204.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02758114
PUBCHEM-ZINC01018002