MMsINC Database Search


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MMsINC code: MMs00360101

Type: Tautomer
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)\C=C(\NNC(=O)c1ncccc1)/C

InChI:

InChI=1/C18H20N4O3/c1-13(21-22-18(24)16-5-3-4-10-19-16)11-17(23)20-12-14-6-8-15(25-2)9-7-14/h3-11,21H,12H2,1-2H3,(H,20,23)(H,22,24)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.969 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -2.69266	SlogP: 1.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0381931	Sterimol/B1: 1.969	Sterimol/B2: 2.85054	Sterimol/B3: 4.34408
Sterimol/B4: 10.4791	Sterimol/L: 18.2188

Surface and Volume Properties
Accessible surface: 641.493	Positive charged surface: 419.379	Negative charged surface: 222.115	Volume: 327.125
Hydrophobic surface: 507.291	Hydrophilic surface: 134.202

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00360100
ASINEX-ZINC04690643