MMsINC Database Search


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MMsINC code: MMs03188272

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(NCC#N)C(CC)c1ccccc1

InChI:

InChI=1/C12H14N2O/c1-2-11(12(15)14-9-8-13)10-6-4-3-5-7-10/h3-7,11H,2,9H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6081 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.68684	SlogP: 1.81998	Reactive groups: 0

Topological Properties
Globularity: 0.146449	Sterimol/B1: 2.2888	Sterimol/B2: 3.24225	Sterimol/B3: 4.02099
Sterimol/B4: 6.29848	Sterimol/L: 14.0309

Surface and Volume Properties
Accessible surface: 431.805	Positive charged surface: 267.171	Negative charged surface: 164.633	Volume: 211.75
Hydrophobic surface: 283.627	Hydrophilic surface: 148.178

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