MMsINC Database Search


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MMsINC code: MMs00098788

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O1CCCC1CNC(=O)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C17H17N3O2/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/h1-2,5-6,8,10,14,19H,3-4,7,11H2,(H,20,21)/b12-8+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.457 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.40871	SlogP: 2.37008	Reactive groups: 0

Topological Properties
Globularity: 0.0220051	Sterimol/B1: 2.44785	Sterimol/B2: 3.15559	Sterimol/B3: 3.63782
Sterimol/B4: 6.18315	Sterimol/L: 18.5625

Surface and Volume Properties
Accessible surface: 551.629	Positive charged surface: 338.451	Negative charged surface: 208.601	Volume: 285.75
Hydrophobic surface: 402.245	Hydrophilic surface: 149.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.