MMsINC Database Search


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MMsINC code: MMs01272292

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CC#N

InChI:

InChI=1/C11H11N3O2/c1-8(15)13-9-2-4-10(5-3-9)14-11(16)6-7-12/h2-5H,6H2,1H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.51 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.05571	SlogP: 1.49718	Reactive groups: 0

Topological Properties
Globularity: 0.0330609	Sterimol/B1: 2.74945	Sterimol/B2: 3.15784	Sterimol/B3: 3.5038
Sterimol/B4: 4.14705	Sterimol/L: 15.4491

Surface and Volume Properties
Accessible surface: 443.092	Positive charged surface: 266.836	Negative charged surface: 176.256	Volume: 206.625
Hydrophobic surface: 263.438	Hydrophilic surface: 179.654

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