MMsINC Database Search


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MMsINC code: MMs00441369

Type: Neutral
Formula: C₁₆H₁₉N₅O₄

SMILES:

O=C1N(CC(=O)C)C(=O)N(c2nc3n(c12)C(C)=C(N3CC(=O)C)C)C

InChI:

InChI=1/C16H19N5O4/c1-8(22)6-19-10(3)11(4)21-12-13(17-15(19)21)18(5)16(25)20(14(12)24)7-9(2)23/h6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0528 kcal/mol

Physical Properties
Molecular Weight: 345.359 g/mol	logS: -2.69538	SlogP: 1.1015	Reactive groups: 1

Topological Properties
Globularity: 0.0610486	Sterimol/B1: 2.38041	Sterimol/B2: 2.90705	Sterimol/B3: 3.95315
Sterimol/B4: 8.06364	Sterimol/L: 16.3226

Surface and Volume Properties
Accessible surface: 583.368	Positive charged surface: 382.105	Negative charged surface: 201.263	Volume: 313.875
Hydrophobic surface: 427.891	Hydrophilic surface: 155.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.