MMsINC Database Search


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MMsINC code: MMs02650596

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)Nc1ccncc1

InChI:

InChI=1/C14H12N2O3/c17-14(16-11-3-5-15-6-4-11)10-1-2-12-13(9-10)19-8-7-18-12/h1-6,9H,7-8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0241 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.34633	SlogP: 2.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0174943	Sterimol/B1: 2.28886	Sterimol/B2: 2.84622	Sterimol/B3: 3.17005
Sterimol/B4: 5.29429	Sterimol/L: 15.7217

Surface and Volume Properties
Accessible surface: 466.358	Positive charged surface: 329.25	Negative charged surface: 137.108	Volume: 234.75
Hydrophobic surface: 392.473	Hydrophilic surface: 73.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.