MMsINC Database Search


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MMsINC code: MMs01076484

Type: Neutral
Formula: C₂₀H₁₃N₃O₄

SMILES:

Oc1cc(NC(=O)c2cc3c(cc2)C(=O)N(C3=O)c2ncccc2)ccc1

InChI:

InChI=1/C20H13N3O4/c24-14-5-3-4-13(11-14)22-18(25)12-7-8-15-16(10-12)20(27)23(19(15)26)17-6-1-2-9-21-17/h1-11,24H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8965 kcal/mol

Physical Properties
Molecular Weight: 359.341 g/mol	logS: -4.41975	SlogP: 2.8401	Reactive groups: 0

Topological Properties
Globularity: 0.00928314	Sterimol/B1: 2.82655	Sterimol/B2: 2.88661	Sterimol/B3: 4.09519
Sterimol/B4: 4.8326	Sterimol/L: 20.0699

Surface and Volume Properties
Accessible surface: 590.15	Positive charged surface: 332.113	Negative charged surface: 258.037	Volume: 318.625
Hydrophobic surface: 411.694	Hydrophilic surface: 178.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.