MMsINC Database Search


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MMsINC code: MMs00117380

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)C

InChI:

InChI=1/C16H13N3O/c1-11(20)18-13-6-4-5-12(9-13)16-10-17-14-7-2-3-8-15(14)19-16/h2-10H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8939 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.28871	SlogP: 3.2552	Reactive groups: 0

Topological Properties
Globularity: 0.00790528	Sterimol/B1: 2.16235	Sterimol/B2: 2.38743	Sterimol/B3: 2.63742
Sterimol/B4: 8.21113	Sterimol/L: 14.8586

Surface and Volume Properties
Accessible surface: 489.345	Positive charged surface: 288.375	Negative charged surface: 196.361	Volume: 254.375
Hydrophobic surface: 397.876	Hydrophilic surface: 91.469

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.