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MMsINC code: MMs01564663

Type: Ionized
Formula: C₁₇H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc(N\N=C\c2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C17H15N3O2/c1-11-15(14-7-2-3-8-16(14)19-11)10-18-20-13-6-4-5-12(9-13)17(21)22/h2-10,19-20H,1H3,(H,21,22)/p-1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0419 kcal/mol

Physical Properties
Molecular Weight: 292.318 g/mol	logS: -3.84005	SlogP: 2.28582	Reactive groups: 0

Topological Properties
Globularity: 0.00249006	Sterimol/B1: 2.37405	Sterimol/B2: 2.37572	Sterimol/B3: 2.46953
Sterimol/B4: 7.1501	Sterimol/L: 17.9873

Surface and Volume Properties
Accessible surface: 534.924	Positive charged surface: 274.014	Negative charged surface: 255.342	Volume: 283.375
Hydrophobic surface: 377.056	Hydrophilic surface: 157.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01564662
ENAMINE-ZINC04923247