MMsINC Database Search


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MMsINC code: MMs00108377

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC#N)CC#N

InChI:

InChI=1/C12H11N3O2/c1-17-11-4-2-3-10(9-11)12(16)15(7-5-13)8-6-14/h2-4,9H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6179 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.23014	SlogP: 1.18457	Reactive groups: 0

Topological Properties
Globularity: 0.0625448	Sterimol/B1: 3.01504	Sterimol/B2: 3.71441	Sterimol/B3: 3.90915
Sterimol/B4: 5.91541	Sterimol/L: 12.8766

Surface and Volume Properties
Accessible surface: 442.794	Positive charged surface: 259.916	Negative charged surface: 182.878	Volume: 218.75
Hydrophobic surface: 246.288	Hydrophilic surface: 196.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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.