MMsINC Database Search


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MMsINC code: MMs02259773

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(N)ccc3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.825 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -4.13842	SlogP: 1.7746	Reactive groups: 0

Topological Properties
Globularity: 0.0275087	Sterimol/B1: 2.45579	Sterimol/B2: 2.66999	Sterimol/B3: 4.02138
Sterimol/B4: 7.68518	Sterimol/L: 16.1085

Surface and Volume Properties
Accessible surface: 568.856	Positive charged surface: 349.098	Negative charged surface: 214.598	Volume: 322.625
Hydrophobic surface: 337.398	Hydrophilic surface: 231.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.