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MMsINC code: MMs03046818

Type: Ionized
Formula: C₁₉H₁₇N₄O₂-

SMILES:

O=C([O-])c1cc(-n2nc(c3CCCCNc23)-c2ncccc2)ccc1

InChI:

InChI=1/C19H18N4O2/c24-19(25)13-6-5-7-14(12-13)23-18-15(8-1-3-11-21-18)17(22-23)16-9-2-4-10-20-16/h2,4-7,9-10,12,21H,1,3,8,11H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9678 kcal/mol

Physical Properties
Molecular Weight: 333.371 g/mol	logS: -3.56961	SlogP: 2.04597	Reactive groups: 0

Topological Properties
Globularity: 0.0481052	Sterimol/B1: 2.52219	Sterimol/B2: 2.90827	Sterimol/B3: 3.69705
Sterimol/B4: 10.1613	Sterimol/L: 14.9137

Surface and Volume Properties
Accessible surface: 575.992	Positive charged surface: 353.371	Negative charged surface: 222.621	Volume: 315.875
Hydrophobic surface: 442.149	Hydrophilic surface: 133.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03046817
PUBCHEM-ZINC03697186