MMsINC Database Search


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MMsINC code: MMs02101395

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1ncccc1)NC(C)C

InChI:

InChI=1/C19H17N5/c1-13(2)22-18-15(12-20)17(14-8-4-3-5-9-14)23-19(24-18)16-10-6-7-11-21-16/h3-11,13H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0088 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.19231	SlogP: 3.89758	Reactive groups: 0

Topological Properties
Globularity: 0.0507745	Sterimol/B1: 2.10822	Sterimol/B2: 3.82671	Sterimol/B3: 4.49891
Sterimol/B4: 9.3352	Sterimol/L: 14.3994

Surface and Volume Properties
Accessible surface: 587.259	Positive charged surface: 354.261	Negative charged surface: 228.412	Volume: 314.75
Hydrophobic surface: 441.812	Hydrophilic surface: 145.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.