MMsINC Database Search


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MMsINC code: MMs02583187

Type: Ionized
Formula: C₁₈H₁₆N₃O₂-

SMILES:

O=C([O-])c1cc2c(nc(cc2NCCc2ccncc2)C)cc1

InChI:

InChI=1/C18H17N3O2/c1-12-10-17(20-9-6-13-4-7-19-8-5-13)15-11-14(18(22)23)2-3-16(15)21-12/h2-5,7-8,10-11H,6,9H2,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8561 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -2.88435	SlogP: 1.95629	Reactive groups: 0

Topological Properties
Globularity: 0.0503796	Sterimol/B1: 1.99541	Sterimol/B2: 3.64488	Sterimol/B3: 3.64645
Sterimol/B4: 10.1401	Sterimol/L: 15.9629

Surface and Volume Properties
Accessible surface: 571.744	Positive charged surface: 350.045	Negative charged surface: 216.106	Volume: 296.25
Hydrophobic surface: 435.06	Hydrophilic surface: 136.684

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:

MMs02583186
OTAVA-ZINC04226431