MMsINC Database Search


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MMsINC code: MMs02969633

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

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

InChI:

InChI=1/C16H17N3O2/c1-21-8-4-7-18-16(20)12(10-17)9-13-11-19-15-6-3-2-5-14(13)15/h2-3,5-6,9,11,19H,4,7-8H2,1H3,(H,18,20)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9856 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.0581	SlogP: 2.22758	Reactive groups: 0

Topological Properties
Globularity: 0.00885525	Sterimol/B1: 2.56112	Sterimol/B2: 2.74731	Sterimol/B3: 4.26353
Sterimol/B4: 4.65278	Sterimol/L: 19.8677

Surface and Volume Properties
Accessible surface: 555.026	Positive charged surface: 355.649	Negative charged surface: 194.158	Volume: 279.5
Hydrophobic surface: 403.447	Hydrophilic surface: 151.579

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.