MMsINC Database Search


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MMsINC code: MMs01190912

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)NC(C)C)ccc1

InChI:

InChI=1/C16H16N4O2/c1-10(2)18-16(21)19-12-6-3-5-11(9-12)15-20-14-13(22-15)7-4-8-17-14/h3-10H,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8937 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -5.84976	SlogP: 3.4197	Reactive groups: 0

Topological Properties
Globularity: 0.016947	Sterimol/B1: 2.46584	Sterimol/B2: 3.04615	Sterimol/B3: 3.40596
Sterimol/B4: 8.76629	Sterimol/L: 16.5806

Surface and Volume Properties
Accessible surface: 556.658	Positive charged surface: 363.089	Negative charged surface: 193.569	Volume: 281.5
Hydrophobic surface: 392.939	Hydrophilic surface: 163.719

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.