MMsINC Database Search


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MMsINC code: MMs00840091

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

Oc1ccccc1-c1nc(nc(c1)-c1ccccc1)N

InChI:

InChI=1/C16H13N3O/c17-16-18-13(11-6-2-1-3-7-11)10-14(19-16)12-8-4-5-9-15(12)20/h1-10,20H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5487 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -5.03877	SlogP: 3.0984	Reactive groups: 0

Topological Properties
Globularity: 0.00173168	Sterimol/B1: 2.09826	Sterimol/B2: 2.19373	Sterimol/B3: 3.60573
Sterimol/B4: 7.16024	Sterimol/L: 14.7587

Surface and Volume Properties
Accessible surface: 494.196	Positive charged surface: 274.923	Negative charged surface: 208.202	Volume: 253.375
Hydrophobic surface: 356.606	Hydrophilic surface: 137.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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.