MMsINC Database Search


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MMsINC code: MMs00081340

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C1NC(=NC(=C1)CCC)NCCc1ccccc1

InChI:

InChI=1/C15H19N3O/c1-2-6-13-11-14(19)18-15(17-13)16-10-9-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.68973 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.36034	SlogP: 1.98847	Reactive groups: 0

Topological Properties
Globularity: 0.073646	Sterimol/B1: 2.06884	Sterimol/B2: 3.49673	Sterimol/B3: 3.89539
Sterimol/B4: 8.58587	Sterimol/L: 13.8889

Surface and Volume Properties
Accessible surface: 540.722	Positive charged surface: 354.792	Negative charged surface: 185.931	Volume: 264.75
Hydrophobic surface: 404.178	Hydrophilic surface: 136.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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.