MMsINC Database Search


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MMsINC code: MMs02160861

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C1NC(=NC(C)=C1CCCCC)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3471 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.71327	SlogP: 2.8123	Reactive groups: 0

Topological Properties
Globularity: 0.0435382	Sterimol/B1: 2.5966	Sterimol/B2: 3.67612	Sterimol/B3: 4.1435
Sterimol/B4: 4.87055	Sterimol/L: 17.4273

Surface and Volume Properties
Accessible surface: 523.699	Positive charged surface: 362.542	Negative charged surface: 161.157	Volume: 263.125
Hydrophobic surface: 410.256	Hydrophilic surface: 113.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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.