MMsINC Database Search


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MMsINC code: MMs00492673

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cc(\N=C\c2c3c([nH]c2)cccc3)c(cc1)C

InChI:

InChI=1/C16H13N3O2/c1-11-6-7-13(19(20)21)8-16(11)18-10-12-9-17-15-5-3-2-4-14(12)15/h2-10,17H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5501 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.55022	SlogP: 4.13512	Reactive groups: 0

Topological Properties
Globularity: 0.0632959	Sterimol/B1: 2.1639	Sterimol/B2: 2.22905	Sterimol/B3: 4.27861
Sterimol/B4: 7.22363	Sterimol/L: 15.1635

Surface and Volume Properties
Accessible surface: 506.96	Positive charged surface: 247.091	Negative charged surface: 254.559	Volume: 263.875
Hydrophobic surface: 365.056	Hydrophilic surface: 141.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.