MMsINC Database Search


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MMsINC code: MMs00638364

Type: Neutral
Formula: C₁₇H₂₁N₅O₅

SMILES:

O(c1ccc(cc1)C(OCC(OC)=O)=O)c1nc(nc(n1)N(C)C)N(C)C

InChI:

InChI=1/C17H21N5O5/c1-21(2)15-18-16(22(3)4)20-17(19-15)27-12-8-6-11(7-9-12)14(24)26-10-13(23)25-5/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4523 kcal/mol

Physical Properties
Molecular Weight: 375.385 g/mol	logS: -4.68285	SlogP: 1.1257	Reactive groups: 1

Topological Properties
Globularity: 0.0584038	Sterimol/B1: 2.49197	Sterimol/B2: 3.64524	Sterimol/B3: 5.00696
Sterimol/B4: 7.96319	Sterimol/L: 20.7001

Surface and Volume Properties
Accessible surface: 671.06	Positive charged surface: 543.416	Negative charged surface: 127.644	Volume: 350.5
Hydrophobic surface: 545.311	Hydrophilic surface: 125.749

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.