MMsINC Database Search


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MMsINC code: MMs00614114

Type: Neutral
Formula: C₁₆H₁₅N₅O₄

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1[nH]nc(c1)C)CC(OC)=O

InChI:

InChI=1/C16H15N5O4/c1-9-7-11(18-17-9)15(23)20-19-14-10-5-3-4-6-12(10)21(16(14)24)8-13(22)25-2/h3-7H,8H2,1-2H3,(H,17,18)(H,20,23)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4349 kcal/mol

Physical Properties
Molecular Weight: 341.327 g/mol	logS: -3.39241	SlogP: 0.37182	Reactive groups: 1

Topological Properties
Globularity: 0.0301962	Sterimol/B1: 3.02422	Sterimol/B2: 3.46941	Sterimol/B3: 5.42955
Sterimol/B4: 7.09694	Sterimol/L: 16.5386

Surface and Volume Properties
Accessible surface: 594.388	Positive charged surface: 366.751	Negative charged surface: 227.637	Volume: 302.5
Hydrophobic surface: 401.091	Hydrophilic surface: 193.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.