MMsINC Database Search


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MMsINC code: MMs02265378

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)NCCC#N

InChI:

InChI=1/C11H12N2O2/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.35979 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.86712	SlogP: 2.09288	Reactive groups: 0

Topological Properties
Globularity: 0.0646257	Sterimol/B1: 2.23966	Sterimol/B2: 3.61736	Sterimol/B3: 3.61997
Sterimol/B4: 4.35697	Sterimol/L: 16.34

Surface and Volume Properties
Accessible surface: 453.237	Positive charged surface: 279.061	Negative charged surface: 174.177	Volume: 203.5
Hydrophobic surface: 300.362	Hydrophilic surface: 152.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.