MMsINC Database Search


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MMsINC code: MMs00668194

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

Oc1ccccc1C1=Nc2c(N=C(C1)c1cc([N+](=O)[O-])ccc1)cccc2

InChI:

InChI=1/C21H15N3O3/c25-21-11-4-1-8-16(21)20-13-19(14-6-5-7-15(12-14)24(26)27)22-17-9-2-3-10-18(17)23-20/h1-12,25H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.616 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -6.291	SlogP: 4.9457	Reactive groups: 0

Topological Properties
Globularity: 0.123199	Sterimol/B1: 2.85254	Sterimol/B2: 3.04985	Sterimol/B3: 4.38746
Sterimol/B4: 11.3147	Sterimol/L: 13.8123

Surface and Volume Properties
Accessible surface: 589.557	Positive charged surface: 294.312	Negative charged surface: 295.245	Volume: 329.75
Hydrophobic surface: 456.9	Hydrophilic surface: 132.657

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.