MMsINC Database Search


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MMsINC code: MMs02193886

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1Cc1ccccc1)cc(N)cc2

InChI:

InChI=1/C14H12N2O/c15-11-6-7-13-12(9-11)16-14(17-13)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4009 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.37052	SlogP: 3.00077	Reactive groups: 0

Topological Properties
Globularity: 0.101955	Sterimol/B1: 2.28144	Sterimol/B2: 3.5552	Sterimol/B3: 4.62844
Sterimol/B4: 5.38184	Sterimol/L: 13.7921

Surface and Volume Properties
Accessible surface: 459.816	Positive charged surface: 280.808	Negative charged surface: 179.008	Volume: 221
Hydrophobic surface: 359.967	Hydrophilic surface: 99.849

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.