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MMsINC code: MMs01840908

Type: Ionized
Formula: C₁₇H₁₄N₃O₂-

SMILES:

O=C([O-])CC(Nc1ncnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-16(22)10-15(12-6-2-1-3-7-12)20-17-13-8-4-5-9-14(13)18-11-19-17/h1-9,11,15H,10H2,(H,21,22)(H,18,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9103 kcal/mol

Physical Properties
Molecular Weight: 292.318 g/mol	logS: -4.14825	SlogP: 2.0185	Reactive groups: 0

Topological Properties
Globularity: 0.118006	Sterimol/B1: 2.29486	Sterimol/B2: 3.34973	Sterimol/B3: 4.01906
Sterimol/B4: 7.2859	Sterimol/L: 13.6086

Surface and Volume Properties
Accessible surface: 523.637	Positive charged surface: 286.662	Negative charged surface: 231.516	Volume: 278.75
Hydrophobic surface: 369.537	Hydrophilic surface: 154.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01840907
IBS-ZINC02352796