MMsINC Database Search


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

MMsINC code: MMs03007021

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1N=C2N(Cc3c2cccc3)c2c1ccc(c2)C(OC)=O

InChI:

InChI=1/C17H12N2O3/c1-22-17(21)10-6-7-13-14(8-10)19-9-11-4-2-3-5-12(11)15(19)18-16(13)20/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3725 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.35749	SlogP: 2.6602	Reactive groups: 0

Topological Properties
Globularity: 0.0061894	Sterimol/B1: 2.37682	Sterimol/B2: 2.38037	Sterimol/B3: 3.14591
Sterimol/B4: 7.17509	Sterimol/L: 16.7673

Surface and Volume Properties
Accessible surface: 517.391	Positive charged surface: 321.633	Negative charged surface: 195.758	Volume: 267.75
Hydrophobic surface: 398.998	Hydrophilic surface: 118.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.