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IBS-ZINC04812949

MMsINC code: MMs01896572

Type: Tautomer
Formula: C₁₈H₁₉N₅O₄

SMILES:

O(C)c1ccc(N2C(=O)\C(=C\NCCCn3ccnc3)\C(=O)NC2=O)cc1

InChI:

InChI=1/C18H19N5O4/c1-27-14-5-3-13(4-6-14)23-17(25)15(16(24)21-18(23)26)11-19-7-2-9-22-10-8-20-12-22/h3-6,8,10-12,19H,2,7,9H2,1H3,(H,21,24,26)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6981 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.381 g/mol	logS: -2.83948	SlogP: 1.3047	Reactive groups: 0

Topological Properties
Globularity: 0.0499322	Sterimol/B1: 2.33464	Sterimol/B2: 2.98178	Sterimol/B3: 4.21609
Sterimol/B4: 10.8257	Sterimol/L: 16.0092

Surface and Volume Properties
Accessible surface: 642.622	Positive charged surface: 452.372	Negative charged surface: 190.25	Volume: 338.875
Hydrophobic surface: 453.286	Hydrophilic surface: 189.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01896571
IBS-ZINC04812949