MMsINC Database Search


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MMsINC code: MMs00266209

Type: Neutral
Formula: C₁₈H₁₉N₅O₄

SMILES:

O=C1N(CC(O)=O)C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C18H19N5O4/c1-11-4-6-12(7-5-11)21-8-3-9-22-14-15(19-17(21)22)20(2)18(27)23(16(14)26)10-13(24)25/h4-7H,3,8-10H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9042 kcal/mol

Physical Properties
Molecular Weight: 369.381 g/mol	logS: -3.86171	SlogP: 2.09632	Reactive groups: 0

Topological Properties
Globularity: 0.0296507	Sterimol/B1: 2.98934	Sterimol/B2: 3.4837	Sterimol/B3: 3.49908
Sterimol/B4: 7.77765	Sterimol/L: 17.8496

Surface and Volume Properties
Accessible surface: 595.309	Positive charged surface: 402.651	Negative charged surface: 192.658	Volume: 329.625
Hydrophobic surface: 408.275	Hydrophilic surface: 187.034

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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Ions/Tautomers related molecules

MMs00266210
ASINEX-ZINC02241007