MMsINC Database Search


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MMsINC code: MMs01074009

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc2c(nccc2)cc1

InChI:

InChI=1/C16H11N3O3/c20-16-6-4-14(19(21)22)9-12(16)10-18-13-3-5-15-11(8-13)2-1-7-17-15/h1-10,20H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5937 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -4.32644	SlogP: 3.5992	Reactive groups: 0

Topological Properties
Globularity: 0.024536	Sterimol/B1: 2.36956	Sterimol/B2: 3.36849	Sterimol/B3: 3.57862
Sterimol/B4: 5.05878	Sterimol/L: 17.4042

Surface and Volume Properties
Accessible surface: 515.949	Positive charged surface: 270.622	Negative charged surface: 239.791	Volume: 263.125
Hydrophobic surface: 361.373	Hydrophilic surface: 154.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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.