MMsINC Database Search


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MMsINC code: MMs00516807

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)Cn1c(nnc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H16N4O2/c26-25(27)19-13-7-8-16(14-19)15-24-20(17-9-3-1-4-10-17)22-23-21(24)18-11-5-2-6-12-18/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.975 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -7.80684	SlogP: 4.835	Reactive groups: 0

Topological Properties
Globularity: 0.102077	Sterimol/B1: 3.51548	Sterimol/B2: 4.03268	Sterimol/B3: 4.60106
Sterimol/B4: 5.81783	Sterimol/L: 15.1721

Surface and Volume Properties
Accessible surface: 559.376	Positive charged surface: 266.121	Negative charged surface: 293.255	Volume: 330.625
Hydrophobic surface: 441.836	Hydrophilic surface: 117.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.