MMsINC Database Search


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MMsINC code: MMs02672374

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C(NC(=O)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c20-16(19-17(21)12-6-2-1-3-7-12)10-13-11-18-15-9-5-4-8-14(13)15/h1-9,11,18H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2355 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.03759	SlogP: 2.66697	Reactive groups: 0

Topological Properties
Globularity: 0.0643787	Sterimol/B1: 3.34956	Sterimol/B2: 3.98022	Sterimol/B3: 4.2632
Sterimol/B4: 4.91276	Sterimol/L: 16.7657

Surface and Volume Properties
Accessible surface: 526.233	Positive charged surface: 286.743	Negative charged surface: 235.188	Volume: 268.375
Hydrophobic surface: 413.918	Hydrophilic surface: 112.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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.