MMsINC Database Search


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MMsINC code: MMs01894502

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C\c1[nH]ccc1

InChI:

InChI=1/C16H13N3O3/c1-10-5-2-3-7-13(10)19-15(21)12(14(20)18-16(19)22)9-11-6-4-8-17-11/h2-9,17H,1H3,(H,18,20,22)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.409 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.28558	SlogP: 1.98952	Reactive groups: 0

Topological Properties
Globularity: 0.196116	Sterimol/B1: 2.32606	Sterimol/B2: 5.17169	Sterimol/B3: 5.1882
Sterimol/B4: 6.07314	Sterimol/L: 12.4828

Surface and Volume Properties
Accessible surface: 501.595	Positive charged surface: 269.089	Negative charged surface: 232.506	Volume: 266
Hydrophobic surface: 350.232	Hydrophilic surface: 151.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.