MMsINC Database Search


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MMsINC code: MMs01078649

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H13N3O2/c1-10(20)17-11-6-8-12(9-7-11)18-15-13-4-2-3-5-14(13)19-16(15)21/h2-9H,1H3,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.76 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.1688	SlogP: 2.7179	Reactive groups: 0

Topological Properties
Globularity: 0.025797	Sterimol/B1: 3.0124	Sterimol/B2: 3.02229	Sterimol/B3: 3.27817
Sterimol/B4: 5.07462	Sterimol/L: 17.1916

Surface and Volume Properties
Accessible surface: 511.554	Positive charged surface: 307.353	Negative charged surface: 204.2	Volume: 261.25
Hydrophobic surface: 382.365	Hydrophilic surface: 129.189

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.