MMsINC Database Search


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MMsINC code: MMs01428830

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc(nc2n(ncc12)C(C)C)-c1ccccc1

InChI:

InChI=1/C16H15N3O2/c1-10(2)19-15-13(9-17-19)12(16(20)21)8-14(18-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8728 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -4.81998	SlogP: 2.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0749462	Sterimol/B1: 2.41238	Sterimol/B2: 2.88285	Sterimol/B3: 4.87243
Sterimol/B4: 8.38904	Sterimol/L: 13.2515

Surface and Volume Properties
Accessible surface: 513.555	Positive charged surface: 289.766	Negative charged surface: 213.494	Volume: 266.875
Hydrophobic surface: 373.996	Hydrophilic surface: 139.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01428829
ENAMINE-ZINC03415995