MMsINC Database Search


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

MMsINC code: MMs02552271

Type: Ionized
Formula: C₁₈H₁₂NO₂-

SMILES:

O=C([O-])c1c2Cc3c(Cc2nc2c1cccc2)cccc3

InChI:

InChI=1/C18H13NO2/c20-18(21)17-13-7-3-4-8-15(13)19-16-10-12-6-2-1-5-11(12)9-14(16)17/h1-8H,9-10H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.228 kcal/mol

Physical Properties
Molecular Weight: 274.299 g/mol	logS: -4.31655	SlogP: 2.09324	Reactive groups: 0

Topological Properties
Globularity: 0.0240354	Sterimol/B1: 2.30251	Sterimol/B2: 3.47212	Sterimol/B3: 4.50465
Sterimol/B4: 4.94993	Sterimol/L: 14.6583

Surface and Volume Properties
Accessible surface: 482.203	Positive charged surface: 247.402	Negative charged surface: 229.404	Volume: 261.125
Hydrophobic surface: 391.665	Hydrophilic surface: 90.538

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:

MMs02552270
OAKWOOD-ZINC04298614