MMsINC Database Search


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MMsINC code: MMs00577542

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

o1nccc1-c1cnn(CC)c1C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H15N5O3/c1-2-21-14(11(9-18-21)13-7-8-19-24-13)16(23)20-12-6-4-3-5-10(12)15(17)22/h3-9H,2H2,1H3,(H2,17,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.767 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -3.4587	SlogP: 2.1756	Reactive groups: 0

Topological Properties
Globularity: 0.172635	Sterimol/B1: 2.49718	Sterimol/B2: 3.80483	Sterimol/B3: 4.24758
Sterimol/B4: 10.223	Sterimol/L: 13.0173

Surface and Volume Properties
Accessible surface: 543.3	Positive charged surface: 342.401	Negative charged surface: 200.898	Volume: 294.125
Hydrophobic surface: 369.271	Hydrophilic surface: 174.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.