MMsINC Database Search


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

MMsINC code: MMs03212982

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c1ncccc1cc3

InChI:

InChI=1/C16H12N2O/c1-19-11-5-7-14-13(9-11)12-6-4-10-3-2-8-17-15(10)16(12)18-14/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0903 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.16038	SlogP: 3.8779	Reactive groups: 0

Topological Properties
Globularity: 0.00360144	Sterimol/B1: 2.37476	Sterimol/B2: 2.37534	Sterimol/B3: 4.00123
Sterimol/B4: 4.68893	Sterimol/L: 15.9558

Surface and Volume Properties
Accessible surface: 464.357	Positive charged surface: 288.75	Negative charged surface: 157.827	Volume: 240
Hydrophobic surface: 415.713	Hydrophilic surface: 48.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.