MMsINC Database Search


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MMsINC code: MMs01231741

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1C)cccc2

InChI:

InChI=1/C15H14N2O/c1-17-13-10-6-5-9-12(13)16-15(17)14(18)11-7-3-2-4-8-11/h2-10,14,18H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5486 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.06933	SlogP: 3.1097	Reactive groups: 0

Topological Properties
Globularity: 0.145093	Sterimol/B1: 1.99031	Sterimol/B2: 3.75017	Sterimol/B3: 4.2356
Sterimol/B4: 6.98015	Sterimol/L: 13.1727

Surface and Volume Properties
Accessible surface: 461.637	Positive charged surface: 270.001	Negative charged surface: 191.637	Volume: 238.25
Hydrophobic surface: 405.059	Hydrophilic surface: 56.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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.