MMsINC Database Search


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MMsINC code: MMs03348399

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15N3O2/c1-23-13-8-6-12(7-9-13)10-17(22)14(11-19)18-20-15-4-2-3-5-16(15)21-18/h2-9,14H,10H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.661 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.13446	SlogP: 2.99045	Reactive groups: 1

Topological Properties
Globularity: 0.0975812	Sterimol/B1: 2.24504	Sterimol/B2: 3.13127	Sterimol/B3: 4.92223
Sterimol/B4: 7.32777	Sterimol/L: 16.7864

Surface and Volume Properties
Accessible surface: 571.889	Positive charged surface: 339.556	Negative charged surface: 232.333	Volume: 293.375
Hydrophobic surface: 436.924	Hydrophilic surface: 134.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.