MMsINC Database Search


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MMsINC code: MMs00291543

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCc2ccccc2)cc1

InChI:

InChI=1/C16H13N3O2/c20-19(21)15-9-8-14(16-13(15)7-4-10-17-16)18-11-12-5-2-1-3-6-12/h1-10,18H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.927 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.32801	SlogP: 4.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0582743	Sterimol/B1: 3.61629	Sterimol/B2: 3.62956	Sterimol/B3: 4.74982
Sterimol/B4: 5.21146	Sterimol/L: 15.4853

Surface and Volume Properties
Accessible surface: 509.902	Positive charged surface: 272.13	Negative charged surface: 231.969	Volume: 262.75
Hydrophobic surface: 403.935	Hydrophilic surface: 105.967

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.