MMsINC Database Search


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MMsINC code: MMs00360380

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCC#N)c1C

InChI:

InChI=1/C13H11N3O2/c1-9-11(13(17)15-8-7-14)12(16-18-9)10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4221 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -3.2633	SlogP: 1.9034	Reactive groups: 0

Topological Properties
Globularity: 0.0667235	Sterimol/B1: 2.53632	Sterimol/B2: 3.33839	Sterimol/B3: 3.67532
Sterimol/B4: 8.43013	Sterimol/L: 11.6371

Surface and Volume Properties
Accessible surface: 461.895	Positive charged surface: 232.639	Negative charged surface: 229.256	Volume: 228
Hydrophobic surface: 305.734	Hydrophilic surface: 156.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.