MMsINC Database Search


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MMsINC code: MMs02230598

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

N1c2c(NC(CC1c1ccccc1)(C#N)C)cccc2

InChI:

InChI=1/C17H17N3/c1-17(12-18)11-16(13-7-3-2-4-8-13)19-14-9-5-6-10-15(14)20-17/h2-10,16,19-20H,11H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.935 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.80089	SlogP: 4.03318	Reactive groups: 0

Topological Properties
Globularity: 0.151511	Sterimol/B1: 2.41818	Sterimol/B2: 4.62138	Sterimol/B3: 4.81709
Sterimol/B4: 6.84458	Sterimol/L: 13.9878

Surface and Volume Properties
Accessible surface: 489.875	Positive charged surface: 285.182	Negative charged surface: 204.694	Volume: 269.25
Hydrophobic surface: 379.327	Hydrophilic surface: 110.548

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

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.