MMsINC Database Search


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MMsINC code: MMs00592446

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(CC)c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C16H15N3O/c1-2-20-13-7-5-6-12(10-13)19-16-14-8-3-4-9-15(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)=71.9149 kcal/mol

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

Topological Properties
Globularity: 0.0276923	Sterimol/B1: 2.51216	Sterimol/B2: 2.53183	Sterimol/B3: 3.66404
Sterimol/B4: 6.93239	Sterimol/L: 16.3113

Surface and Volume Properties
Accessible surface: 512.221	Positive charged surface: 325.941	Negative charged surface: 181.116	Volume: 262.25
Hydrophobic surface: 409.212	Hydrophilic surface: 103.009

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.