MMsINC Database Search


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MMsINC code: MMs03088801

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O=C1CN2C(=NC(=O)c3c2cccc3)C1c1ccccc1

InChI:

InChI=1/C17H12N2O2/c20-14-10-19-13-9-5-4-8-12(13)17(21)18-16(19)15(14)11-6-2-1-3-7-11/h1-9,15H,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9435 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -4.26958	SlogP: 2.4118	Reactive groups: 0

Topological Properties
Globularity: 0.12381	Sterimol/B1: 3.18431	Sterimol/B2: 3.9713	Sterimol/B3: 4.85139
Sterimol/B4: 5.75032	Sterimol/L: 14.1243

Surface and Volume Properties
Accessible surface: 486.125	Positive charged surface: 254.836	Negative charged surface: 231.289	Volume: 258.625
Hydrophobic surface: 374.531	Hydrophilic surface: 111.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.