MMsINC Database Search


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MMsINC code: MMs02899076

Type: Ionized
Formula: C₁₅H₁₈N₃O₂-

SMILES:

O=C([O-])c1c2c(ncnc2NCCCCCC)ccc1

InChI:

InChI=1/C15H19N3O2/c1-2-3-4-5-9-16-14-13-11(15(19)20)7-6-8-12(13)17-10-18-14/h6-8,10H,2-5,9H2,1H3,(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)=17.2305 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -4.54663	SlogP: 1.9855	Reactive groups: 0

Topological Properties
Globularity: 0.0154275	Sterimol/B1: 2.52237	Sterimol/B2: 2.61833	Sterimol/B3: 4.65859
Sterimol/B4: 6.06936	Sterimol/L: 17.4229

Surface and Volume Properties
Accessible surface: 528.547	Positive charged surface: 361.624	Negative charged surface: 161.221	Volume: 270.625
Hydrophobic surface: 363.493	Hydrophilic surface: 165.054

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:

MMs02899075
PUBCHEM-ZINC02548152