MMsINC Database Search


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MMsINC code: MMs01027969

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3241 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.60584	SlogP: 1.7082	Reactive groups: 0

Topological Properties
Globularity: 0.0308967	Sterimol/B1: 2.27951	Sterimol/B2: 3.0725	Sterimol/B3: 3.32894
Sterimol/B4: 7.24607	Sterimol/L: 17.6714

Surface and Volume Properties
Accessible surface: 558.034	Positive charged surface: 323.68	Negative charged surface: 234.354	Volume: 281.875
Hydrophobic surface: 426.976	Hydrophilic surface: 131.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.