MMsINC Database Search


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MMsINC code: MMs01831911

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccc(nc1)C)CC=C

InChI:

InChI=1/C18H16N4O2/c1-3-10-22-15-7-5-4-6-14(15)16(18(22)24)20-21-17(23)13-9-8-12(2)19-11-13/h3-9,11H,1,10H2,2H3,(H,21,23)/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.322 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.63337	SlogP: 2.05672	Reactive groups: 0

Topological Properties
Globularity: 0.0233744	Sterimol/B1: 3.09394	Sterimol/B2: 3.17607	Sterimol/B3: 4.76902
Sterimol/B4: 5.58104	Sterimol/L: 17.8293

Surface and Volume Properties
Accessible surface: 575.807	Positive charged surface: 322.154	Negative charged surface: 253.653	Volume: 306.125
Hydrophobic surface: 398.271	Hydrophilic surface: 177.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.