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MMsINC code: MMs00782179

Type: Ionized
Formula: C₁₅H₁₉N₄O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)NCCc2[nH+]c[nH]c2)cc1)CC

InChI:

InChI=1/C15H18N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-8-7-13-9-16-10-18-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,18)(H2,17,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.17828 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -2.69925	SlogP: 1.36967	Reactive groups: 0

Topological Properties
Globularity: 0.0166246	Sterimol/B1: 2.54932	Sterimol/B2: 3.46983	Sterimol/B3: 4.02754
Sterimol/B4: 5.04768	Sterimol/L: 19.0269

Surface and Volume Properties
Accessible surface: 581.42	Positive charged surface: 452.91	Negative charged surface: 128.51	Volume: 291.125
Hydrophobic surface: 376.139	Hydrophilic surface: 205.281

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

MMs00782178
CHEMBRIDGE-ZINC04741498