MMsINC Database Search


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MMsINC code: MMs00967903

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O1c2cc(Nc3n4c(nc3-c3ccc(O)cc3)C=C(C=C4)C)ccc2OC1

InChI:

InChI=1/C21H17N3O3/c1-13-8-9-24-19(10-13)23-20(14-2-5-16(25)6-3-14)21(24)22-15-4-7-17-18(11-15)27-12-26-17/h2-11,22,25H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.054 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.86603	SlogP: 4.6156	Reactive groups: 0

Topological Properties
Globularity: 0.076229	Sterimol/B1: 3.57934	Sterimol/B2: 3.83423	Sterimol/B3: 5.99821
Sterimol/B4: 8.93565	Sterimol/L: 14.7892

Surface and Volume Properties
Accessible surface: 606.118	Positive charged surface: 374.118	Negative charged surface: 232	Volume: 335.625
Hydrophobic surface: 472.864	Hydrophilic surface: 133.254

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: 0

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Ions/Tautomers related molecules: no related molecules available.