MMsINC Database Search


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MMsINC code: MMs03046625

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1ccccc1-c1nn(c2NCCCCc12)-c1ccccc1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.29 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -3.69069	SlogP: 3.55415	Reactive groups: 0

Topological Properties
Globularity: 0.0418565	Sterimol/B1: 2.8429	Sterimol/B2: 3.3904	Sterimol/B3: 4.12101
Sterimol/B4: 8.0486	Sterimol/L: 15.2113

Surface and Volume Properties
Accessible surface: 539.887	Positive charged surface: 350.213	Negative charged surface: 189.674	Volume: 308.625
Hydrophobic surface: 441.597	Hydrophilic surface: 98.29

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.