MMsINC Database Search


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MMsINC code: MMs00331411

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

Oc1ccc(cc1)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C15H14N2O/c1-11-16-14-4-2-3-5-15(14)17(11)10-12-6-8-13(18)9-7-12/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6397 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.09683	SlogP: 3.36502	Reactive groups: 0

Topological Properties
Globularity: 0.119987	Sterimol/B1: 2.36808	Sterimol/B2: 3.16969	Sterimol/B3: 3.83109
Sterimol/B4: 7.67847	Sterimol/L: 13.1487

Surface and Volume Properties
Accessible surface: 455.939	Positive charged surface: 263.739	Negative charged surface: 192.2	Volume: 241.125
Hydrophobic surface: 367.779	Hydrophilic surface: 88.16

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.