MMsINC Database Search


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MMsINC code: MMs02814321

Type: Neutral
Formula: C₂₁H₁₅N₅O

SMILES:

O(c1ccc(cc1C)\C=C\C#N)c1nc(ncc1)Nc1ccc(cc1)C#N

InChI:

InChI=1/C21H15N5O/c1-15-13-16(3-2-11-22)6-9-19(15)27-20-10-12-24-21(26-20)25-18-7-4-17(14-23)5-8-18/h2-10,12-13H,1H3,(H,24,25,26)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9957 kcal/mol

Physical Properties
Molecular Weight: 353.385 g/mol	logS: -5.97192	SlogP: 4.72939	Reactive groups: 0

Topological Properties
Globularity: 0.0902917	Sterimol/B1: 2.28807	Sterimol/B2: 3.82925	Sterimol/B3: 6.043
Sterimol/B4: 8.08966	Sterimol/L: 19.6815

Surface and Volume Properties
Accessible surface: 638.097	Positive charged surface: 362.89	Negative charged surface: 275.207	Volume: 342.875
Hydrophobic surface: 437.264	Hydrophilic surface: 200.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.