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MMsINC code: MMs02800783

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(Nc1nc(cc(c1)C)C)\C=C(\N1CCCC1)/C

InChI:

InChI=1/C15H21N3O/c1-11-8-12(2)16-14(9-11)17-15(19)10-13(3)18-6-4-5-7-18/h8-10H,4-7H2,1-3H3,(H,16,17,19)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7209 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.4564	SlogP: 2.63654	Reactive groups: 0

Topological Properties
Globularity: 0.01783	Sterimol/B1: 2.42075	Sterimol/B2: 2.64374	Sterimol/B3: 3.0577
Sterimol/B4: 6.7338	Sterimol/L: 16.4962

Surface and Volume Properties
Accessible surface: 533.653	Positive charged surface: 383.236	Negative charged surface: 150.417	Volume: 271.75
Hydrophobic surface: 473.07	Hydrophilic surface: 60.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.