MMsINC Database Search


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MMsINC code: MMs03408579

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1ccccc1-c1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1092 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.0223	SlogP: 3.3051	Reactive groups: 0

Topological Properties
Globularity: 0.0575782	Sterimol/B1: 2.11813	Sterimol/B2: 2.54872	Sterimol/B3: 3.51986
Sterimol/B4: 6.27692	Sterimol/L: 13.7547

Surface and Volume Properties
Accessible surface: 440.803	Positive charged surface: 268.261	Negative charged surface: 172.542	Volume: 222.75
Hydrophobic surface: 378.146	Hydrophilic surface: 62.657

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

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Ions/Tautomers related molecules: no related molecules available.