MMsINC Database Search


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MMsINC code: MMs00075056

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N(CC#N)CC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9104 kcal/mol

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

Topological Properties
Globularity: 0.0605765	Sterimol/B1: 2.92817	Sterimol/B2: 3.67795	Sterimol/B3: 4.26777
Sterimol/B4: 5.48341	Sterimol/L: 13.5287

Surface and Volume Properties
Accessible surface: 446.3	Positive charged surface: 264.386	Negative charged surface: 181.914	Volume: 218.75
Hydrophobic surface: 248.694	Hydrophilic surface: 197.606

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.