MMsINC Database Search


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MMsINC code: MMs00331294

Type: Neutral
Formula: C₁₇H₁₆N₄O₅

SMILES:

O1c2cc(Oc3nc4N(C)C(=O)N(C)C(=O)c4n3CC=C)ccc2OC1

InChI:

InChI=1/C17H16N4O5/c1-4-7-21-13-14(19(2)17(23)20(3)15(13)22)18-16(21)26-10-5-6-11-12(8-10)25-9-24-11/h4-6,8H,1,7,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4651 kcal/mol

Physical Properties
Molecular Weight: 356.338 g/mol	logS: -3.52411	SlogP: 2.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0745178	Sterimol/B1: 2.31599	Sterimol/B2: 3.02866	Sterimol/B3: 4.35648
Sterimol/B4: 9.89637	Sterimol/L: 16.1162

Surface and Volume Properties
Accessible surface: 590.163	Positive charged surface: 422.027	Negative charged surface: 168.136	Volume: 315.375
Hydrophobic surface: 397.043	Hydrophilic surface: 193.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.