MMsINC Database Search


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MMsINC code: MMs01360432

Type: Neutral
Formula: C₂₂H₁₅N₅O

SMILES:

O=C1N2C(=Nc3c1cccc3)C(=Cc1c2n(nc1C)-c1ccc(cc1)C)C#N

InChI:

InChI=1/C22H15N5O/c1-13-7-9-16(10-8-13)27-21-18(14(2)25-27)11-15(12-23)20-24-19-6-4-3-5-17(19)22(28)26(20)21/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.581 kcal/mol

Physical Properties
Molecular Weight: 365.396 g/mol	logS: -6.17698	SlogP: 4.10012	Reactive groups: 0

Topological Properties
Globularity: 0.0683071	Sterimol/B1: 3.62236	Sterimol/B2: 3.62343	Sterimol/B3: 4.25132
Sterimol/B4: 9.48624	Sterimol/L: 14.4992

Surface and Volume Properties
Accessible surface: 603.44	Positive charged surface: 339.597	Negative charged surface: 263.842	Volume: 340.875
Hydrophobic surface: 490.756	Hydrophilic surface: 112.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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.