MMsINC Database Search


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MMsINC code: MMs02142150

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C16H13N3O/c20-16(17-13-7-2-1-3-8-13)19-15-11-10-12-6-4-5-9-14(12)18-15/h1-11H,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.273 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.15185	SlogP: 3.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0153402	Sterimol/B1: 2.71944	Sterimol/B2: 2.80677	Sterimol/B3: 3.51044
Sterimol/B4: 6.11534	Sterimol/L: 15.8444

Surface and Volume Properties
Accessible surface: 502.277	Positive charged surface: 283.478	Negative charged surface: 213.264	Volume: 254
Hydrophobic surface: 420.015	Hydrophilic surface: 82.262

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.