MMsINC Database Search


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MMsINC code: MMs03449223

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(c1c(cc(cc1C)C)C)c1nc(nc(N)c1)Nc1ccc(cc1)C#N

InChI:

InChI=1/C20H19N5O/c1-12-8-13(2)19(14(3)9-12)26-18-10-17(22)24-20(25-18)23-16-6-4-15(11-21)5-7-16/h4-10H,1-3H3,(H3,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1349 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.7817	SlogP: 4.39164	Reactive groups: 0

Topological Properties
Globularity: 0.129842	Sterimol/B1: 2.20495	Sterimol/B2: 4.45966	Sterimol/B3: 5.02404
Sterimol/B4: 8.51724	Sterimol/L: 18.0643

Surface and Volume Properties
Accessible surface: 626.389	Positive charged surface: 388.88	Negative charged surface: 237.509	Volume: 340.375
Hydrophobic surface: 444.596	Hydrophilic surface: 181.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.