MMsINC Database Search


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MMsINC code: MMs03244103

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

Nc1c(C#N)c(c2c(CCCC2)c1C#N)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N3/c1-12-6-8-13(9-7-12)18-15-5-3-2-4-14(15)16(10-20)19(22)17(18)11-21/h6-9H,2-5,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0202 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -6.58416	SlogP: 3.86633	Reactive groups: 0

Topological Properties
Globularity: 0.0741224	Sterimol/B1: 3.33302	Sterimol/B2: 3.40698	Sterimol/B3: 4.96735
Sterimol/B4: 6.24066	Sterimol/L: 14.8839

Surface and Volume Properties
Accessible surface: 520.103	Positive charged surface: 317.338	Negative charged surface: 201.639	Volume: 292.125
Hydrophobic surface: 357.089	Hydrophilic surface: 163.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.