MMsINC Database Search


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MMsINC code: MMs02143033

Type: Neutral
Formula: C₁₉H₁₃N₅O

SMILES:

O=C1Nc2n(nc(c2C(=C1C#N)c1cccnc1)C)-c1ccccc1

InChI:

InChI=1/C19H13N5O/c1-12-16-17(13-6-5-9-21-11-13)15(10-20)19(25)22-18(16)24(23-12)14-7-3-2-4-8-14/h2-9,11H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.647 kcal/mol

Physical Properties
Molecular Weight: 327.347 g/mol	logS: -3.90006	SlogP: 2.67059	Reactive groups: 0

Topological Properties
Globularity: 0.0426532	Sterimol/B1: 2.45557	Sterimol/B2: 2.78505	Sterimol/B3: 3.73744
Sterimol/B4: 8.12944	Sterimol/L: 16.3798

Surface and Volume Properties
Accessible surface: 543.585	Positive charged surface: 297.963	Negative charged surface: 245.622	Volume: 302.5
Hydrophobic surface: 397.244	Hydrophilic surface: 146.341

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.