MMsINC Database Search


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MMsINC code: MMs01876093

Type: Neutral
Formula: C₂₀H₁₇N₃O₅

SMILES:

O1c2cc(ccc2OC1)CN1C=Nc2c([nH]c3cc(OC)c(OC)cc23)C1=O

InChI:

InChI=1/C20H17N3O5/c1-25-15-6-12-13(7-16(15)26-2)22-19-18(12)21-9-23(20(19)24)8-11-3-4-14-17(5-11)28-10-27-14/h3-7,9,22H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2106 kcal/mol

Physical Properties
Molecular Weight: 379.372 g/mol	logS: -4.24832	SlogP: 3.496	Reactive groups: 0

Topological Properties
Globularity: 0.0804898	Sterimol/B1: 2.15989	Sterimol/B2: 4.15061	Sterimol/B3: 4.51111
Sterimol/B4: 7.47088	Sterimol/L: 18.3127

Surface and Volume Properties
Accessible surface: 626.438	Positive charged surface: 450.428	Negative charged surface: 170.446	Volume: 336.75
Hydrophobic surface: 450.311	Hydrophilic surface: 176.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.