MMsINC Database Search


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MMsINC code: MMs02795847

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

OC(=O)c1c2c(ncnc2NC2CCCCCC2)ccc1

InChI:

InChI=1/C16H19N3O2/c20-16(21)12-8-5-9-13-14(12)15(18-10-17-13)19-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7902 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.1979	SlogP: 3.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0706175	Sterimol/B1: 3.34729	Sterimol/B2: 3.42654	Sterimol/B3: 4.59167
Sterimol/B4: 5.42411	Sterimol/L: 14.5482

Surface and Volume Properties
Accessible surface: 492.323	Positive charged surface: 327.494	Negative charged surface: 159.7	Volume: 273
Hydrophobic surface: 362.847	Hydrophilic surface: 129.476

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

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Ions/Tautomers related molecules

MMs02795848
PUBCHEM-ZINC01292937