MMsINC Database Search


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MMsINC code: MMs01678333

Type: Neutral
Formula: C₁₇H₁₂N₄O₂

SMILES:

o1nccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H12N4O2/c22-17(15-9-10-18-23-15)19-12-7-5-11(6-8-12)16-20-13-3-1-2-4-14(13)21-16/h1-10H,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6415 kcal/mol

Physical Properties
Molecular Weight: 304.309 g/mol	logS: -5.2595	SlogP: 3.4702	Reactive groups: 0

Topological Properties
Globularity: 0.00528424	Sterimol/B1: 2.41689	Sterimol/B2: 2.62808	Sterimol/B3: 3.96647
Sterimol/B4: 4.42372	Sterimol/L: 19.5295

Surface and Volume Properties
Accessible surface: 543.141	Positive charged surface: 302.047	Negative charged surface: 241.094	Volume: 275.375
Hydrophobic surface: 432.949	Hydrophilic surface: 110.192

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.