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MMsINC code: MMs00339713

Type: Ionized
Formula: C₂₀H₂₀N₅O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1ncnc2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C20H19N5O4/c26-25(27)15-2-3-17-16(10-15)20(22-12-21-17)24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10,12H,5-8,11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.544 kcal/mol

Physical Properties
Molecular Weight: 394.411 g/mol	logS: -4.90866	SlogP: 1.4382	Reactive groups: 0

Topological Properties
Globularity: 0.0635128	Sterimol/B1: 2.92914	Sterimol/B2: 4.04933	Sterimol/B3: 5.16214
Sterimol/B4: 7.24736	Sterimol/L: 18.3831

Surface and Volume Properties
Accessible surface: 625.257	Positive charged surface: 406.512	Negative charged surface: 214.853	Volume: 355.75
Hydrophobic surface: 401.196	Hydrophilic surface: 224.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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: 0

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Parent related molecule:

MMs00339712
ASINEX-ZINC04476036