MMsINC Database Search


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MMsINC code: MMs00083094

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1cccc(N)c1C)cc(cc2)C

InChI:

InChI=1/C15H14N2O/c1-9-6-7-14-13(8-9)17-15(18-14)11-4-3-5-12(16)10(11)2/h3-8H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2966 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -5.05582	SlogP: 3.69384	Reactive groups: 0

Topological Properties
Globularity: 0.0340136	Sterimol/B1: 2.44024	Sterimol/B2: 3.61849	Sterimol/B3: 4.09536
Sterimol/B4: 4.39271	Sterimol/L: 14.948

Surface and Volume Properties
Accessible surface: 472.57	Positive charged surface: 289.945	Negative charged surface: 182.625	Volume: 237.5
Hydrophobic surface: 385.994	Hydrophilic surface: 86.576

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.