MMsINC Database Search


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MMsINC code: MMs00082118

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(CC)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C16H15N3O/c1-2-20-13-9-7-12(8-10-13)19-16-14-5-3-4-6-15(14)17-11-18-16/h3-11H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2967 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.44359	SlogP: 3.7721	Reactive groups: 0

Topological Properties
Globularity: 0.015669	Sterimol/B1: 2.68545	Sterimol/B2: 2.88594	Sterimol/B3: 4.2837
Sterimol/B4: 4.73534	Sterimol/L: 17.5034

Surface and Volume Properties
Accessible surface: 513.094	Positive charged surface: 327.286	Negative charged surface: 180.399	Volume: 263.25
Hydrophobic surface: 409.835	Hydrophilic surface: 103.259

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.