MMsINC Database Search


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MMsINC code: MMs01317122

Type: Neutral
Formula: C₂₁H₁₄N₄O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C21H14N4O/c22-12-14(11-15-13-24-18-7-2-1-5-16(15)18)21(26)25-20-9-3-8-19-17(20)6-4-10-23-19/h1-11,13,24H,(H,25,26)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.58 kcal/mol

Physical Properties
Molecular Weight: 338.37 g/mol	logS: -5.12609	SlogP: 4.26178	Reactive groups: 0

Topological Properties
Globularity: 0.0250341	Sterimol/B1: 2.097	Sterimol/B2: 3.51355	Sterimol/B3: 4.0838
Sterimol/B4: 6.22782	Sterimol/L: 18.7046

Surface and Volume Properties
Accessible surface: 583.269	Positive charged surface: 307.866	Negative charged surface: 264.829	Volume: 319.5
Hydrophobic surface: 436.662	Hydrophilic surface: 146.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.