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MMsINC code: MMs00397601

Type: Ionized
Formula: C₁₉H₂₁N₆O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C[NH+]1CCC(n2nnc3c2cccc3)CC1

InChI:

InChI=1/C19H20N6O3/c26-19(20-14-5-7-16(8-6-14)25(27)28)13-23-11-9-15(10-12-23)24-18-4-2-1-3-17(18)21-22-24/h1-8,15H,9-13H2,(H,20,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1987 kcal/mol

Physical Properties
Molecular Weight: 381.416 g/mol	logS: -4.26321	SlogP: 1.2935	Reactive groups: 0

Topological Properties
Globularity: 0.0338635	Sterimol/B1: 2.56039	Sterimol/B2: 3.89733	Sterimol/B3: 4.48645
Sterimol/B4: 4.52253	Sterimol/L: 22.0616

Surface and Volume Properties
Accessible surface: 647.498	Positive charged surface: 359.604	Negative charged surface: 287.894	Volume: 351.75
Hydrophobic surface: 457.531	Hydrophilic surface: 189.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

search links for this molecule:

Parent related molecule:

MMs00397600
ASINEX-ZINC04895205