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MMsINC code: MMs01672408

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N1c2c(CC1C)cccc2)C

InChI:

InChI=1/C18H19N5O3/c1-11-8-12-6-4-5-7-13(12)23(11)14(24)9-22-10-19-16-15(22)17(25)21(3)18(26)20(16)2/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4404 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -3.08985	SlogP: 1.76907	Reactive groups: 0

Topological Properties
Globularity: 0.152016	Sterimol/B1: 2.04577	Sterimol/B2: 3.46449	Sterimol/B3: 5.31102
Sterimol/B4: 7.33787	Sterimol/L: 15.8649

Surface and Volume Properties
Accessible surface: 580.586	Positive charged surface: 413.901	Negative charged surface: 166.684	Volume: 320.5
Hydrophobic surface: 456.996	Hydrophilic surface: 123.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01672409
ENAMINE-ZINC06552597