MMsINC Database Search


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MMsINC code: MMs02126506

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1cc2c(nccc2)cc1)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9453 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.84059	SlogP: 3.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0154759	Sterimol/B1: 2.33032	Sterimol/B2: 2.89104	Sterimol/B3: 3.211
Sterimol/B4: 6.12235	Sterimol/L: 16.1299

Surface and Volume Properties
Accessible surface: 502.613	Positive charged surface: 300.035	Negative charged surface: 196.836	Volume: 254.25
Hydrophobic surface: 418.352	Hydrophilic surface: 84.261

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.