MMsINC Database Search


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MMsINC code: MMs00334488

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O1c2c(OC1)cc1NC(=O)CC(c1c2)c1cccnc1

InChI:

InChI=1/C15H12N2O3/c18-15-5-10(9-2-1-3-16-7-9)11-4-13-14(20-8-19-13)6-12(11)17-15/h1-4,6-7,10H,5,8H2,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8332 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -1.99218	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.190223	Sterimol/B1: 2.34396	Sterimol/B2: 3.54704	Sterimol/B3: 3.8639
Sterimol/B4: 7.26785	Sterimol/L: 12.748

Surface and Volume Properties
Accessible surface: 457.434	Positive charged surface: 300.774	Negative charged surface: 156.66	Volume: 238.5
Hydrophobic surface: 321.47	Hydrophilic surface: 135.964

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