MMsINC Database Search


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MMsINC code: MMs02692321

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1CCCc2nc(ncc12)NC(=O)c1ccccc1NC

InChI:

InChI=1/C16H16N4O2/c1-17-12-6-3-2-5-10(12)15(22)20-16-18-9-11-13(19-16)7-4-8-14(11)21/h2-3,5-6,9,17H,4,7-8H2,1H3,(H,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6436 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.38132	SlogP: 2.28957	Reactive groups: 0

Topological Properties
Globularity: 0.0120764	Sterimol/B1: 2.5339	Sterimol/B2: 2.8795	Sterimol/B3: 3.0353
Sterimol/B4: 7.54856	Sterimol/L: 16.053

Surface and Volume Properties
Accessible surface: 529.425	Positive charged surface: 378.663	Negative charged surface: 150.763	Volume: 277
Hydrophobic surface: 415.372	Hydrophilic surface: 114.053

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.