MMsINC Database Search


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MMsINC code: MMs03493233

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

Oc1ccccc1\C=N\CC(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14N4O2/c19-9-13(18-21-14-6-2-3-7-15(14)22-18)17(24)11-20-10-12-5-1-4-8-16(12)23/h1-8,10,13,23H,11H2,(H,21,22)/b20-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7666 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -3.78798	SlogP: 2.56388	Reactive groups: 1

Topological Properties
Globularity: 0.0925857	Sterimol/B1: 2.6729	Sterimol/B2: 3.12346	Sterimol/B3: 4.66609
Sterimol/B4: 7.93396	Sterimol/L: 16.7038

Surface and Volume Properties
Accessible surface: 591.8	Positive charged surface: 336.254	Negative charged surface: 255.546	Volume: 299.125
Hydrophobic surface: 407.355	Hydrophilic surface: 184.445

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.