MMsINC Database Search


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MMsINC code: MMs03004416

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)Nc1cc2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3577 kcal/mol

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

Topological Properties
Globularity: 0.0304174	Sterimol/B1: 2.82896	Sterimol/B2: 3.01474	Sterimol/B3: 3.03391
Sterimol/B4: 6.08096	Sterimol/L: 16.1565

Surface and Volume Properties
Accessible surface: 505.827	Positive charged surface: 302.854	Negative charged surface: 197.232	Volume: 254.875
Hydrophobic surface: 422.011	Hydrophilic surface: 83.816

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.