MMsINC Database Search


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MMsINC code: MMs03873616

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O=C1N2C=C(C=CC2=NC=2N(C(=N)C(=CC1=2)C(=O)NC)c1ccc(cc1)C)C

InChI:

InChI=1/C21H19N5O2/c1-12-4-7-14(8-5-12)26-18(22)15(20(27)23-3)10-16-19(26)24-17-9-6-13(2)11-25(17)21(16)28/h4-11,22H,1-3H3,(H,23,27)/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.936 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -5.27108	SlogP: 2.39059	Reactive groups: 0

Topological Properties
Globularity: 0.0351146	Sterimol/B1: 2.17366	Sterimol/B2: 2.5081	Sterimol/B3: 4.05794
Sterimol/B4: 13.1862	Sterimol/L: 14.5939

Surface and Volume Properties
Accessible surface: 622.569	Positive charged surface: 388.4	Negative charged surface: 234.17	Volume: 347.375
Hydrophobic surface: 488.392	Hydrophilic surface: 134.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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.