MMsINC Database Search


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MMsINC code: MMs00088718

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

o1c2c(nc1C(N1C(=O)c3c(cccc3)C1=O)C)cccc2

InChI:

InChI=1/C17H12N2O3/c1-10(15-18-13-8-4-5-9-14(13)22-15)19-16(20)11-6-2-3-7-12(11)17(19)21/h2-10H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2651 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.49167	SlogP: 3.2805	Reactive groups: 0

Topological Properties
Globularity: 0.11007	Sterimol/B1: 2.11299	Sterimol/B2: 2.28205	Sterimol/B3: 5.17174
Sterimol/B4: 6.97839	Sterimol/L: 15.1597

Surface and Volume Properties
Accessible surface: 508.369	Positive charged surface: 280.566	Negative charged surface: 227.803	Volume: 266
Hydrophobic surface: 395.282	Hydrophilic surface: 113.087

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.