MMsINC Database Search


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MMsINC code: MMs01120515

Type: Ionized
Formula: C₁₇H₁₄N₃O₂-

SMILES:

O=C([O-])CCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-15(22)10-11-18-17-13-8-4-5-9-14(13)19-16(20-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6046 kcal/mol

Physical Properties
Molecular Weight: 292.318 g/mol	logS: -5.06601	SlogP: 1.8487	Reactive groups: 0

Topological Properties
Globularity: 0.00920532	Sterimol/B1: 2.37151	Sterimol/B2: 2.3772	Sterimol/B3: 5.0317
Sterimol/B4: 8.6043	Sterimol/L: 13.7378

Surface and Volume Properties
Accessible surface: 531.632	Positive charged surface: 277.133	Negative charged surface: 243.429	Volume: 281.875
Hydrophobic surface: 394.97	Hydrophilic surface: 136.662

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:

MMs01120514
COMGENEX-ZINC00119380