MMsINC Database Search


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MMsINC code: MMs01028153

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H16N4O2/c1-12(15(21)17-10-13-6-3-2-4-7-13)20-16(22)14-8-5-9-19(14)11-18-20/h2-9,11-12H,10H2,1H3,(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8887 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.82197	SlogP: 1.7066	Reactive groups: 0

Topological Properties
Globularity: 0.0604873	Sterimol/B1: 2.33373	Sterimol/B2: 2.63064	Sterimol/B3: 5.10109
Sterimol/B4: 5.22575	Sterimol/L: 18

Surface and Volume Properties
Accessible surface: 555.541	Positive charged surface: 322.889	Negative charged surface: 232.652	Volume: 283.25
Hydrophobic surface: 400.813	Hydrophilic surface: 154.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.