MMsINC Database Search


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MMsINC code: MMs00070332

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)C=C1C

InChI:

InChI=1/C15H14N2O2/c1-10-8-14(18)17(15(10)19)7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,8-9,16H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.2876 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.83531	SlogP: 2.02547	Reactive groups: 1

Topological Properties
Globularity: 0.0226014	Sterimol/B1: 2.71729	Sterimol/B2: 2.85955	Sterimol/B3: 4.16806
Sterimol/B4: 4.85519	Sterimol/L: 15.4432

Surface and Volume Properties
Accessible surface: 483.301	Positive charged surface: 273.885	Negative charged surface: 204.998	Volume: 246.25
Hydrophobic surface: 361.512	Hydrophilic surface: 121.789

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.