MMsINC Database Search


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MMsINC code: MMs03186110

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(CC)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H17N3O/c1-3-23-16-7-5-14(6-8-16)11-15(12-20)19-21-17-9-4-13(2)10-18(17)22-19/h4-11H,3H2,1-2H3,(H,21,22)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9935 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.12215	SlogP: 4.3342	Reactive groups: 0

Topological Properties
Globularity: 0.0516127	Sterimol/B1: 3.27342	Sterimol/B2: 3.41099	Sterimol/B3: 4.2095
Sterimol/B4: 9.05503	Sterimol/L: 14.6736

Surface and Volume Properties
Accessible surface: 575.538	Positive charged surface: 351.139	Negative charged surface: 224.399	Volume: 304.75
Hydrophobic surface: 445.924	Hydrophilic surface: 129.614

Pharmacophoric Properties
Hydrogen bond donors: 2	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.