MMsINC Database Search


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MMsINC code: MMs01974306

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

OC(c1c2c([nH]c1)cccc2)c1ncccc1

InChI:

InChI=1/C14H12N2O/c17-14(13-7-3-4-8-15-13)11-9-16-12-6-2-1-5-10(11)12/h1-9,14,16-17H/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8723 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.10848	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.17134	Sterimol/B1: 2.54171	Sterimol/B2: 3.65695	Sterimol/B3: 3.97417
Sterimol/B4: 6.57194	Sterimol/L: 12.1155

Surface and Volume Properties
Accessible surface: 436.671	Positive charged surface: 255.058	Negative charged surface: 176.894	Volume: 220.75
Hydrophobic surface: 347.193	Hydrophilic surface: 89.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.