MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00181809

Type: Ionized
Formula: C₁₄H₁₀NO₂-

SMILES:

O=C([O-])CC1c2c(-c3ncccc13)cccc2

InChI:

InChI=1/C14H11NO2/c16-13(17)8-12-9-4-1-2-5-10(9)14-11(12)6-3-7-15-14/h1-7,12H,8H2,(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.96 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -2.69212	SlogP: 1.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0620562	Sterimol/B1: 2.97309	Sterimol/B2: 3.11553	Sterimol/B3: 4.23706
Sterimol/B4: 6.2116	Sterimol/L: 11.501

Surface and Volume Properties
Accessible surface: 416.03	Positive charged surface: 222.928	Negative charged surface: 188.111	Volume: 214
Hydrophobic surface: 310.734	Hydrophilic surface: 105.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00181808
ASINEX-ZINC00823202