MMsINC Database Search


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MMsINC code: MMs00321393

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1ccccc1NC)cccc2

InChI:

InChI=1/C14H12N2O/c1-15-11-7-3-2-6-10(11)14-16-12-8-4-5-9-13(12)17-14/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.138 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.49701	SlogP: 3.5365	Reactive groups: 0

Topological Properties
Globularity: 0.0393886	Sterimol/B1: 2.40545	Sterimol/B2: 2.55883	Sterimol/B3: 3.39071
Sterimol/B4: 7.46388	Sterimol/L: 13.6942

Surface and Volume Properties
Accessible surface: 447.601	Positive charged surface: 283.106	Negative charged surface: 164.496	Volume: 223.625
Hydrophobic surface: 401.793	Hydrophilic surface: 45.808

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

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Ions/Tautomers related molecules: no related molecules available.