MMsINC Database Search


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MMsINC code: MMs02817379

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1c2c(CCCC2)c(\N=C\N(C)C)c2c1cccc2

InChI:

InChI=1/C16H19N3/c1-19(2)11-17-16-12-7-3-5-9-14(12)18-15-10-6-4-8-13(15)16/h3,5,7,9,11H,4,6,8,10H2,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.173 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -3.14938	SlogP: 3.33494	Reactive groups: 0

Topological Properties
Globularity: 0.103496	Sterimol/B1: 2.12155	Sterimol/B2: 4.59315	Sterimol/B3: 4.79358
Sterimol/B4: 7.60264	Sterimol/L: 12.5972

Surface and Volume Properties
Accessible surface: 501.724	Positive charged surface: 387.491	Negative charged surface: 110.146	Volume: 265.625
Hydrophobic surface: 482.706	Hydrophilic surface: 19.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.