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MMsINC code: MMs02166446

Type: Neutral
Formula: C₁₈H₁₉N₅O₅

SMILES:

O1c2cc(NC(=O)CN3CCN(CC3)c3ncc([N+](=O)[O-])cc3)ccc2OC1

InChI:

InChI=1/C18H19N5O5/c24-18(20-13-1-3-15-16(9-13)28-12-27-15)11-21-5-7-22(8-6-21)17-4-2-14(10-19-17)23(25)26/h1-4,9-10H,5-8,11-12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.217 kcal/mol

Physical Properties
Molecular Weight: 385.38 g/mol	logS: -3.1539	SlogP: 1.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0393335	Sterimol/B1: 2.47211	Sterimol/B2: 3.86616	Sterimol/B3: 4.60086
Sterimol/B4: 5.066	Sterimol/L: 21.1122

Surface and Volume Properties
Accessible surface: 630.774	Positive charged surface: 423.3	Negative charged surface: 207.474	Volume: 337
Hydrophobic surface: 435.726	Hydrophilic surface: 195.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02166447
MAYBRIDGE-ZINC04324247