MMsINC Database Search


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MMsINC code: MMs02037862

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(Cc1ncccc1)c1c2c(ccc1)C(=O)NC=C2

InChI:

InChI=1/C15H12N2O2/c18-15-13-5-3-6-14(12(13)7-9-17-15)19-10-11-4-1-2-8-16-11/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2082 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -2.63904	SlogP: 2.6411	Reactive groups: 0

Topological Properties
Globularity: 0.00426329	Sterimol/B1: 2.36748	Sterimol/B2: 2.38261	Sterimol/B3: 3.46134
Sterimol/B4: 6.64248	Sterimol/L: 14.9485

Surface and Volume Properties
Accessible surface: 468.095	Positive charged surface: 276.686	Negative charged surface: 191.408	Volume: 239.625
Hydrophobic surface: 376.503	Hydrophilic surface: 91.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.