MMsINC Database Search


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MMsINC code: MMs02101370

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1cccnc1)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7074 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.22351	SlogP: 3.89758	Reactive groups: 0

Topological Properties
Globularity: 0.0507229	Sterimol/B1: 2.11026	Sterimol/B2: 3.83434	Sterimol/B3: 4.49509
Sterimol/B4: 9.32958	Sterimol/L: 14.4768

Surface and Volume Properties
Accessible surface: 578.444	Positive charged surface: 354.389	Negative charged surface: 214.01	Volume: 315.5
Hydrophobic surface: 434.959	Hydrophilic surface: 143.485

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.