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MMsINC code: MMs00552037

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C(NN\C(=C/C(=O)NCC=C)\C)c1ccccc1

InChI:

InChI=1/C14H17N3O2/c1-3-9-15-13(18)10-11(2)16-17-14(19)12-7-5-4-6-8-12/h3-8,10,16H,1,9H2,2H3,(H,15,18)(H,17,19)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9414 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.47583	SlogP: 1.127	Reactive groups: 0

Topological Properties
Globularity: 0.0113133	Sterimol/B1: 2.15337	Sterimol/B2: 2.51989	Sterimol/B3: 3.01814
Sterimol/B4: 7.192	Sterimol/L: 18.4757

Surface and Volume Properties
Accessible surface: 530.11	Positive charged surface: 302.908	Negative charged surface: 227.202	Volume: 257.375
Hydrophobic surface: 380.895	Hydrophilic surface: 149.215

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00552038
CHEMBLOCK-ZINC04459831