MMsINC Database Search


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MMsINC code: MMs01162750

Type: Neutral
Formula: C₂₃H₂₁N₅O₃

SMILES:

O=C(NC(C)c1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc([N+](=O)[O-])
cc1

InChI:

InChI=1/C23H21N5O3/c1-16(17-7-4-3-5-8-17)24-23(29)22-15-20(21-9-6-14-26(21)2)25-27(22)18-10-12-19(13-11-18)28(30)31/h3-16H,1-2H3,(H,24,29)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.739 kcal/mol

Physical Properties
Molecular Weight: 415.453 g/mol	logS: -5.42439	SlogP: 4.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0778501	Sterimol/B1: 2.03016	Sterimol/B2: 5.45585	Sterimol/B3: 5.49185
Sterimol/B4: 10.3378	Sterimol/L: 16.4396

Surface and Volume Properties
Accessible surface: 698.781	Positive charged surface: 356.705	Negative charged surface: 342.076	Volume: 389.25
Hydrophobic surface: 529.327	Hydrophilic surface: 169.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.