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MMsINC code: MMs01291984

Type: Ionized
Formula: C₁₆H₁₇N₄O₂-

SMILES:

O=C([O-])c1ccccc1Nc1nc(ncc1)N1CCCCC1

InChI:

InChI=1/C16H18N4O2/c21-15(22)12-6-2-3-7-13(12)18-14-8-9-17-16(19-14)20-10-4-1-5-11-20/h2-3,6-9H,1,4-5,10-11H2,(H,21,22)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7345 kcal/mol

Physical Properties
Molecular Weight: 297.338 g/mol	logS: -3.73247	SlogP: 1.574	Reactive groups: 0

Topological Properties
Globularity: 0.0375278	Sterimol/B1: 2.70981	Sterimol/B2: 3.58858	Sterimol/B3: 5.25838
Sterimol/B4: 5.26038	Sterimol/L: 16.0409

Surface and Volume Properties
Accessible surface: 536.964	Positive charged surface: 365.095	Negative charged surface: 171.869	Volume: 283.625
Hydrophobic surface: 411.554	Hydrophilic surface: 125.41

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:

MMs01291983
ENAMINE-ZINC03164171