MMsINC Database Search


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MMsINC code: MMs00079125

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1cc(ccc1)C)cc(N)cc2

InChI:

InChI=1/C14H12N2O/c1-9-3-2-4-10(7-9)14-16-12-8-11(15)5-6-13(12)17-14/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.916 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.89535	SlogP: 3.38542	Reactive groups: 0

Topological Properties
Globularity: 0.00373305	Sterimol/B1: 2.10465	Sterimol/B2: 2.5123	Sterimol/B3: 2.77051
Sterimol/B4: 6.0138	Sterimol/L: 14.9598

Surface and Volume Properties
Accessible surface: 453.892	Positive charged surface: 272.342	Negative charged surface: 181.551	Volume: 221.625
Hydrophobic surface: 354.571	Hydrophilic surface: 99.321

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.