MMsINC Database Search


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MMsINC code: MMs00482099

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1NC(CC1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C15H14N2O2/c18-14-8-7-13(17-14)15(19)16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,19)(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.657 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.86995	SlogP: 2.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0252016	Sterimol/B1: 2.6324	Sterimol/B2: 3.47741	Sterimol/B3: 4.10107
Sterimol/B4: 4.27832	Sterimol/L: 15.8307

Surface and Volume Properties
Accessible surface: 485.256	Positive charged surface: 278.828	Negative charged surface: 195.614	Volume: 244.625
Hydrophobic surface: 369.507	Hydrophilic surface: 115.749

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.