MMsINC Database Search


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MMsINC code: MMs02058035

Type: Neutral
Formula: C₂₀H₁₇N₅O₅

SMILES:

O(C)c1cc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cc(O)ccc2)ccc1OC

InChI:

InChI=1/C20H17N5O5/c1-29-13-7-6-11(9-14(13)30-2)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)10-4-3-5-12(26)8-10/h3-9,26H,1-2H3,(H2,21,27)(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.616 kcal/mol

Physical Properties
Molecular Weight: 407.386 g/mol	logS: -5.36805	SlogP: 2.6489	Reactive groups: 0

Topological Properties
Globularity: 0.00525505	Sterimol/B1: 2.23923	Sterimol/B2: 2.37997	Sterimol/B3: 2.42805
Sterimol/B4: 10.2539	Sterimol/L: 16.9154

Surface and Volume Properties
Accessible surface: 640.635	Positive charged surface: 428.554	Negative charged surface: 206.386	Volume: 354.125
Hydrophobic surface: 379.186	Hydrophilic surface: 261.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.