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MMsINC code: MMs00397597

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])CN1CCC(n2nnc3c2cccc3)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.161 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -4.2876	SlogP: 2.7106	Reactive groups: 0

Topological Properties
Globularity: 0.0542254	Sterimol/B1: 2.70848	Sterimol/B2: 4.35905	Sterimol/B3: 4.73774
Sterimol/B4: 4.86943	Sterimol/L: 19.3618

Surface and Volume Properties
Accessible surface: 634.992	Positive charged surface: 356.857	Negative charged surface: 278.136	Volume: 345.875
Hydrophobic surface: 482.368	Hydrophilic surface: 152.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00397598
ASINEX-ZINC04895201