MMsINC Database Search


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MMsINC code: MMs03738776

Type: Neutral
Formula: C₂₁H₁₄N₄O₂

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C21H14N4O2/c22-12-15(21-24-17-3-1-2-4-18(17)25-21)11-16-9-10-19(27-16)13-5-7-14(8-6-13)20(23)26/h1-11H,(H2,23,26)(H,24,25)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8595 kcal/mol

Physical Properties
Molecular Weight: 354.369 g/mol	logS: -6.66951	SlogP: 3.98598	Reactive groups: 0

Topological Properties
Globularity: 1.50327e-07	Sterimol/B1: 2.10009	Sterimol/B2: 2.10011	Sterimol/B3: 3.34054
Sterimol/B4: 6.57915	Sterimol/L: 20.7934

Surface and Volume Properties
Accessible surface: 613.453	Positive charged surface: 324.817	Negative charged surface: 288.636	Volume: 333.75
Hydrophobic surface: 423.808	Hydrophilic surface: 189.645

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.