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MMsINC code: MMs03340846

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

Oc1c(cccc1\C=N/NC(=O)c1cc2[nH]cnc2cc1)CC=C

InChI:

InChI=1/C18H16N4O2/c1-2-4-12-5-3-6-14(17(12)23)10-21-22-18(24)13-7-8-15-16(9-13)20-11-19-15/h2-3,5-11,23H,1,4H2,(H,19,20)(H,22,24)/b21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.518 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.75406	SlogP: 2.76087	Reactive groups: 0

Topological Properties
Globularity: 0.0213416	Sterimol/B1: 2.4662	Sterimol/B2: 2.70976	Sterimol/B3: 3.67068
Sterimol/B4: 6.27494	Sterimol/L: 18.5601

Surface and Volume Properties
Accessible surface: 571.093	Positive charged surface: 352.307	Negative charged surface: 218.786	Volume: 304.5
Hydrophobic surface: 350.181	Hydrophilic surface: 220.912

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.