MMsINC Database Search


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MMsINC code: MMs03377315

Type: Ionized
Formula: C₁₅H₁₆N₃O₂-

SMILES:

O=C([O-])c1cc2ncnc(NC3CCCCC3)c2cc1

InChI:

InChI=1/C15H17N3O2/c19-15(20)10-6-7-12-13(8-10)16-9-17-14(12)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7886 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -3.94313	SlogP: 1.7379	Reactive groups: 0

Topological Properties
Globularity: 0.0465458	Sterimol/B1: 2.516	Sterimol/B2: 3.07737	Sterimol/B3: 3.59618
Sterimol/B4: 6.74193	Sterimol/L: 16.0157

Surface and Volume Properties
Accessible surface: 493.603	Positive charged surface: 324.46	Negative charged surface: 163.843	Volume: 259
Hydrophobic surface: 332.45	Hydrophilic surface: 161.153

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:

MMs03377314
PUBCHEM-ZINC05763931