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MMsINC code: MMs01028154

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6734 kcal/mol

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

Topological Properties
Globularity: 0.0604729	Sterimol/B1: 2.33338	Sterimol/B2: 2.64059	Sterimol/B3: 5.09539
Sterimol/B4: 5.23211	Sterimol/L: 17.9995

Surface and Volume Properties
Accessible surface: 553.328	Positive charged surface: 322.023	Negative charged surface: 231.305	Volume: 283.375
Hydrophobic surface: 398.713	Hydrophilic surface: 154.615

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.