MMsINC Database Search


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MMsINC code: MMs00069285

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

OC(c1c2c([nH]c1C)cccc2)c1cccnc1

InChI:

InChI=1/C15H14N2O/c1-10-14(12-6-2-3-7-13(12)17-10)15(18)11-5-4-8-16-9-11/h2-9,15,17-18H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1218 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.26895	SlogP: 3.04852	Reactive groups: 0

Topological Properties
Globularity: 0.172206	Sterimol/B1: 2.1432	Sterimol/B2: 3.3315	Sterimol/B3: 4.1518
Sterimol/B4: 7.8572	Sterimol/L: 12.0869

Surface and Volume Properties
Accessible surface: 442.497	Positive charged surface: 262.389	Negative charged surface: 176.099	Volume: 238
Hydrophobic surface: 364.008	Hydrophilic surface: 78.489

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.