MMsINC Database Search


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MMsINC code: MMs00979033

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C1NC(=NC(=C1)CCC)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C15H19N3O/c1-4-5-12-9-14(19)18-15(16-12)17-13-7-10(2)6-11(3)8-13/h6-9H,4-5H2,1-3H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9222 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -4.30267	SlogP: 2.88514	Reactive groups: 0

Topological Properties
Globularity: 0.134988	Sterimol/B1: 2.1417	Sterimol/B2: 2.55711	Sterimol/B3: 5.44248
Sterimol/B4: 8.39569	Sterimol/L: 13.3156

Surface and Volume Properties
Accessible surface: 513.81	Positive charged surface: 331.899	Negative charged surface: 181.911	Volume: 266.625
Hydrophobic surface: 381.744	Hydrophilic surface: 132.066

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.