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MMsINC code: MMs01604377

Type: Tautomer
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O3/c1-2-25-13-9-7-12(8-10-13)17(24)19-11-16(23)22-18-20-14-5-3-4-6-15(14)21-18/h3-10H,2,11H2,1H3,(H,19,24)(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9606 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -4.92647	SlogP: 2.3301	Reactive groups: 0

Topological Properties
Globularity: 0.00384668	Sterimol/B1: 2.37471	Sterimol/B2: 2.3771	Sterimol/B3: 2.57375
Sterimol/B4: 7.7336	Sterimol/L: 20.5548

Surface and Volume Properties
Accessible surface: 626.358	Positive charged surface: 388.443	Negative charged surface: 237.915	Volume: 317.25
Hydrophobic surface: 443.676	Hydrophilic surface: 182.682

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs01604376
ENAMINE-ZINC05263033