MMsINC Database Search


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MMsINC code: MMs03589496

Type: Neutral
Formula: C₁₈H₁₂N₄O

SMILES:

O(CC#N)c1ccccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H12N4O/c19-9-10-23-17-8-4-1-5-13(17)11-14(12-20)18-21-15-6-2-3-7-16(15)22-18/h1-8,11H,10H2,(H,21,22)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6986 kcal/mol

Physical Properties
Molecular Weight: 300.321 g/mol	logS: -4.69839	SlogP: 3.52947	Reactive groups: 0

Topological Properties
Globularity: 0.130312	Sterimol/B1: 2.10706	Sterimol/B2: 3.19462	Sterimol/B3: 6.41471
Sterimol/B4: 8.523	Sterimol/L: 15.1931

Surface and Volume Properties
Accessible surface: 538.263	Positive charged surface: 303.143	Negative charged surface: 235.12	Volume: 288.125
Hydrophobic surface: 343.742	Hydrophilic surface: 194.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.