MMsINC Database Search


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MMsINC code: MMs03626335

Type: Neutral
Formula: C₁₈H₂₁N₅O₄

SMILES:

o1nc(-c2ccccc2)c(NC(O\N=C(/N)\CC(=O)N2CCCC2)=O)c1C

InChI:

InChI=1/C18H21N5O4/c1-12-16(17(22-26-12)13-7-3-2-4-8-13)20-18(25)27-21-14(19)11-15(24)23-9-5-6-10-23/h2-4,7-8H,5-6,9-11H2,1H3,(H2,19,21)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.957 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -3.91331	SlogP: 2.48322	Reactive groups: 0

Topological Properties
Globularity: 0.0575649	Sterimol/B1: 2.41944	Sterimol/B2: 2.87401	Sterimol/B3: 4.76514
Sterimol/B4: 8.21629	Sterimol/L: 19.2019

Surface and Volume Properties
Accessible surface: 647.48	Positive charged surface: 434.659	Negative charged surface: 212.821	Volume: 341.25
Hydrophobic surface: 486.528	Hydrophilic surface: 160.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.