MMsINC Database Search


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MMsINC code: MMs00349151

Type: Neutral
Formula: C₂₀H₁₃N₃O

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H13N3O/c21-13-15(20-22-17-8-4-5-9-18(17)23-20)12-16-10-11-19(24-16)14-6-2-1-3-7-14/h1-12H,(H,22,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8147 kcal/mol

Physical Properties
Molecular Weight: 311.344 g/mol	logS: -6.41739	SlogP: 4.88708	Reactive groups: 0

Topological Properties
Globularity: 0.102311	Sterimol/B1: 2.67718	Sterimol/B2: 4.09542	Sterimol/B3: 5.01942
Sterimol/B4: 6.99769	Sterimol/L: 14.24

Surface and Volume Properties
Accessible surface: 532.486	Positive charged surface: 286.063	Negative charged surface: 246.422	Volume: 301
Hydrophobic surface: 435.134	Hydrophilic surface: 97.352

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.