MMsINC Database Search


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MMsINC code: MMs02709892

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

o1c(ccc1N(C)C)\C=N\NC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C16H18N4O3/c1-11(21)18-13-6-4-5-12(9-13)16(22)19-17-10-14-7-8-15(23-14)20(2)3/h4-10H,1-3H3,(H,18,21)(H,19,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0824 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.73784	SlogP: 2.0679	Reactive groups: 0

Topological Properties
Globularity: 0.00619301	Sterimol/B1: 2.39738	Sterimol/B2: 2.59117	Sterimol/B3: 2.66906
Sterimol/B4: 7.98622	Sterimol/L: 18.8421

Surface and Volume Properties
Accessible surface: 611.764	Positive charged surface: 418.881	Negative charged surface: 192.883	Volume: 300.75
Hydrophobic surface: 461.296	Hydrophilic surface: 150.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.