MMsINC Database Search


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MMsINC code: MMs03046630

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1n(c2NCCCCc2c1-c1cccnc1)-c1ccccc1C#N

InChI:

InChI=1/C19H17N5/c20-12-14-6-1-2-9-17(14)24-19-16(8-3-4-11-22-19)18(23-24)15-7-5-10-21-13-15/h1-2,5-7,9-10,13,22H,3-4,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.636 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -3.72189	SlogP: 3.55415	Reactive groups: 0

Topological Properties
Globularity: 0.0526305	Sterimol/B1: 3.0055	Sterimol/B2: 3.26454	Sterimol/B3: 4.48086
Sterimol/B4: 7.62405	Sterimol/L: 15.1118

Surface and Volume Properties
Accessible surface: 542.76	Positive charged surface: 362.229	Negative charged surface: 180.531	Volume: 308.25
Hydrophobic surface: 438.737	Hydrophilic surface: 104.023

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: no related molecules available.