MMsINC Database Search


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MMsINC code: MMs01554778

Type: Neutral
Formula: C₁₇H₁₇N₅O₅

SMILES:

O1c2cc(NC(=O)C(n3c4c(nc3)N(C)C(=O)N(C)C4=O)C)ccc2OC1

InChI:

InChI=1/C17H17N5O5/c1-9(15(23)19-10-4-5-11-12(6-10)27-8-26-11)22-7-18-14-13(22)16(24)21(3)17(25)20(14)2/h4-7,9H,8H2,1-3H3,(H,19,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.642 kcal/mol

Physical Properties
Molecular Weight: 371.353 g/mol	logS: -2.96707	SlogP: 1.5488	Reactive groups: 0

Topological Properties
Globularity: 0.0962683	Sterimol/B1: 2.0874	Sterimol/B2: 3.05357	Sterimol/B3: 6.08526
Sterimol/B4: 6.82751	Sterimol/L: 18.0816

Surface and Volume Properties
Accessible surface: 598.65	Positive charged surface: 429.435	Negative charged surface: 169.216	Volume: 323.25
Hydrophobic surface: 402.854	Hydrophilic surface: 195.796

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