MMsINC Database Search


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MMsINC code: MMs00102194

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1cccc1CNC(=O)\C(=C/c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C17H13N3O2/c18-9-12(17(21)20-11-14-4-3-7-22-14)8-13-10-19-16-6-2-1-5-15(13)16/h1-8,10,19H,11H2,(H,20,21)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4134 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.23316	SlogP: 3.25068	Reactive groups: 0

Topological Properties
Globularity: 0.0580154	Sterimol/B1: 2.25437	Sterimol/B2: 4.5554	Sterimol/B3: 4.65012
Sterimol/B4: 5.19496	Sterimol/L: 16.8511

Surface and Volume Properties
Accessible surface: 543.876	Positive charged surface: 284.015	Negative charged surface: 255.058	Volume: 279.5
Hydrophobic surface: 386.814	Hydrophilic surface: 157.062

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