MMsINC Database Search


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MMsINC code: MMs01741271

Type: Ionized
Formula: C₁₂H₁₄NO₂-

SMILES:

O=C([O-])c1ncc(cc1)C1CCCCC1

InChI:

InChI=1/C12H15NO2/c14-12(15)11-7-6-10(8-13-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.939 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -3.14404	SlogP: 1.4928	Reactive groups: 0

Topological Properties
Globularity: 0.127476	Sterimol/B1: 2.51283	Sterimol/B2: 3.6294	Sterimol/B3: 3.6621
Sterimol/B4: 4.82299	Sterimol/L: 13.7045

Surface and Volume Properties
Accessible surface: 410.251	Positive charged surface: 265.576	Negative charged surface: 144.675	Volume: 204.875
Hydrophobic surface: 303.612	Hydrophilic surface: 106.639

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

search links for this molecule:

Parent related molecule:

MMs01741270
IBS-ZINC00501111