MMsINC Database Search


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MMsINC code: MMs00098787

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6038 kcal/mol

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

Topological Properties
Globularity: 0.0689628	Sterimol/B1: 2.25671	Sterimol/B2: 4.29728	Sterimol/B3: 5.25123
Sterimol/B4: 6.15861	Sterimol/L: 16.3169

Surface and Volume Properties
Accessible surface: 555.557	Positive charged surface: 359.926	Negative charged surface: 190.828	Volume: 287.625
Hydrophobic surface: 410.431	Hydrophilic surface: 145.126

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.