MMsINC Database Search


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MMsINC code: MMs01899749

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1cc2c(n(c3c2cccc3)CCN(C)C)c(C#N)c1N

InChI:

InChI=1/C16H17N5/c1-20(2)7-8-21-14-6-4-3-5-11(14)13-10-19-16(18)12(9-17)15(13)21/h3-6,10H,7-8H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6227 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -2.43829	SlogP: 2.47138	Reactive groups: 0

Topological Properties
Globularity: 0.0791978	Sterimol/B1: 2.3443	Sterimol/B2: 4.07038	Sterimol/B3: 5.67849
Sterimol/B4: 6.8202	Sterimol/L: 12.6432

Surface and Volume Properties
Accessible surface: 501.94	Positive charged surface: 351.121	Negative charged surface: 139.162	Volume: 278.375
Hydrophobic surface: 371.307	Hydrophilic surface: 130.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01899751
IBS-ZINC04834653