MMsINC Database Search


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MMsINC code: MMs00337982

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)C

InChI:

InChI=1/C19H15N3O2/c1-12-3-8-16-17(9-12)22-18(21-16)15(11-20)10-13-4-6-14(7-5-13)19(23)24-2/h3-10H,1-2H3,(H,21,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.21 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.12629	SlogP: 3.7221	Reactive groups: 0

Topological Properties
Globularity: 0.00962805	Sterimol/B1: 2.50863	Sterimol/B2: 2.9209	Sterimol/B3: 3.59096
Sterimol/B4: 5.00945	Sterimol/L: 19.9411

Surface and Volume Properties
Accessible surface: 585.004	Positive charged surface: 354.671	Negative charged surface: 230.333	Volume: 305.125
Hydrophobic surface: 455.327	Hydrophilic surface: 129.677

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.