MMsINC Database Search


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MMsINC code: MMs02583208

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)c1c2nc(cc(Nc3ccccc3)c2ccc1)C

InChI:

InChI=1/C17H14N2O2/c1-11-10-15(19-12-6-3-2-4-7-12)13-8-5-9-14(17(20)21)16(13)18-11/h2-10H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5987 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.87653	SlogP: 3.98502	Reactive groups: 0

Topological Properties
Globularity: 0.0329942	Sterimol/B1: 2.04399	Sterimol/B2: 2.54336	Sterimol/B3: 3.47938
Sterimol/B4: 8.45343	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 503.839	Positive charged surface: 295.122	Negative charged surface: 203.128	Volume: 265.875
Hydrophobic surface: 391.993	Hydrophilic surface: 111.846

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02583209
OTAVA-ZINC04226603