MMsINC Database Search


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MMsINC code: MMs01313083

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CNC(=O)c1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-15(11-6-2-1-3-7-11)17-10-14-18-13-9-5-4-8-12(13)16(21)19-14/h1-9H,10H2,(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)=51.1336 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.13192	SlogP: 1.89	Reactive groups: 0

Topological Properties
Globularity: 0.00318816	Sterimol/B1: 2.37384	Sterimol/B2: 2.37626	Sterimol/B3: 3.45421
Sterimol/B4: 6.14393	Sterimol/L: 15.7618

Surface and Volume Properties
Accessible surface: 509.505	Positive charged surface: 281.054	Negative charged surface: 228.451	Volume: 260.125
Hydrophobic surface: 381.27	Hydrophilic surface: 128.235

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.