MMsINC Database Search


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MMsINC code: MMs00210392

Type: Neutral
Formula: C₁₇H₁₇N₅O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H17N5O5/c1-20-15-14(16(24)21(2)17(20)25)22(8-19-15)7-13(23)18-6-10-3-4-11-12(5-10)27-9-26-11/h3-5,8H,6-7,9H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1298 kcal/mol

Physical Properties
Molecular Weight: 371.353 g/mol	logS: -2.5839	SlogP: 1.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0274808	Sterimol/B1: 2.56493	Sterimol/B2: 3.68403	Sterimol/B3: 3.93754
Sterimol/B4: 6.28249	Sterimol/L: 19.2951

Surface and Volume Properties
Accessible surface: 611.512	Positive charged surface: 454.571	Negative charged surface: 156.941	Volume: 321
Hydrophobic surface: 425.113	Hydrophilic surface: 186.399

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.