MMsINC Database Search


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MMsINC code: MMs03084250

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)C#N)C1=N)c(cnc2C)CO

InChI:

InChI=1/C18H14N4O3/c1-10-16-14(12(9-23)8-21-10)6-15(17(20)25-16)18(24)22-13-4-2-11(7-19)3-5-13/h2-6,8,20,23H,9H2,1H3,(H,22,24)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6124 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -4.15498	SlogP: 2.41217	Reactive groups: 0

Topological Properties
Globularity: 0.0148074	Sterimol/B1: 2.03349	Sterimol/B2: 2.61686	Sterimol/B3: 2.75093
Sterimol/B4: 8.61017	Sterimol/L: 17.8612

Surface and Volume Properties
Accessible surface: 577.929	Positive charged surface: 358.828	Negative charged surface: 219.102	Volume: 304.75
Hydrophobic surface: 338.87	Hydrophilic surface: 239.059

Pharmacophoric Properties
Hydrogen bond donors: 3	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.