MMsINC Database Search


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MMsINC code: MMs02795848

Type: Ionized
Formula: C₁₆H₁₈N₃O₂-

SMILES:

O=C([O-])c1c2c(ncnc2NC2CCCCCC2)ccc1

InChI:

InChI=1/C16H19N3O2/c20-16(21)12-8-5-9-13-14(12)15(18-10-17-13)19-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.167 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.45835	SlogP: 2.128	Reactive groups: 0

Topological Properties
Globularity: 0.0652845	Sterimol/B1: 3.4405	Sterimol/B2: 3.50555	Sterimol/B3: 5.12078
Sterimol/B4: 5.42307	Sterimol/L: 14.7353

Surface and Volume Properties
Accessible surface: 498.702	Positive charged surface: 336.492	Negative charged surface: 156.53	Volume: 273.125
Hydrophobic surface: 372.21	Hydrophilic surface: 126.492

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:

MMs02795847
PUBCHEM-ZINC01292937