MMsINC Database Search


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MMsINC code: MMs01426730

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NC1CCC(CC1)C)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C15H19N3O/c1-10-2-5-12(6-3-10)18-15(19)11-4-7-13-14(8-11)17-9-16-13/h4,7-10,12H,2-3,5-6H2,1H3,(H,16,17)(H,18,19)/t10-,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5521 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.93707	SlogP: 2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0372275	Sterimol/B1: 3.04366	Sterimol/B2: 3.37274	Sterimol/B3: 3.43574
Sterimol/B4: 4.07735	Sterimol/L: 17.1663

Surface and Volume Properties
Accessible surface: 499.21	Positive charged surface: 356.108	Negative charged surface: 143.101	Volume: 258.75
Hydrophobic surface: 387.218	Hydrophilic surface: 111.992

Pharmacophoric Properties
Hydrogen bond donors: 3	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.