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MMsINC code: MMs00157520

Type: Neutral
Formula: C₂₂H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1-c1[nH]c2c(n1)cccc2)-c1ccc
cc1

InChI:

InChI=1/C22H15N5O2/c28-27(29)16-12-10-15(11-13-16)21-19(20(25-26-21)14-6-2-1-3-7-14)22-23-17-8-4-5-9-18(17)24-22/h1-13H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.76 kcal/mol

Physical Properties
Molecular Weight: 381.395 g/mol	logS: -8.50687	SlogP: 5.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0496817	Sterimol/B1: 2.97155	Sterimol/B2: 3.16941	Sterimol/B3: 4.4472
Sterimol/B4: 8.10603	Sterimol/L: 16.8911

Surface and Volume Properties
Accessible surface: 606.093	Positive charged surface: 299.134	Negative charged surface: 306.958	Volume: 347.625
Hydrophobic surface: 456.158	Hydrophilic surface: 149.935

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.