MMsINC Database Search


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MMsINC code: MMs00405357

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cccc(NCc2ccncc2)c1C

InChI:

InChI=1/C14H14N2O2/c1-10-12(14(17)18)3-2-4-13(10)16-9-11-5-7-15-8-6-11/h2-8,16H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0958 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.08142	SlogP: 1.63202	Reactive groups: 0

Topological Properties
Globularity: 0.0845117	Sterimol/B1: 2.11567	Sterimol/B2: 3.47342	Sterimol/B3: 3.81003
Sterimol/B4: 6.64134	Sterimol/L: 14.4231

Surface and Volume Properties
Accessible surface: 468.722	Positive charged surface: 283.575	Negative charged surface: 185.147	Volume: 236.125
Hydrophobic surface: 360.746	Hydrophilic surface: 107.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00405356
ASINEX-ZINC04935100