MMsINC Database Search


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MMsINC code: MMs03367686

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC1CCC(NC(=O)N)c2c1cccc2

InChI:

InChI=1/C11H14N2O2/c12-11(15)13-9-5-6-10(14)8-4-2-1-3-7(8)9/h1-4,9-10,14H,5-6H2,(H3,12,13,15)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2179 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.80162	SlogP: 1.4142	Reactive groups: 0

Topological Properties
Globularity: 0.121529	Sterimol/B1: 2.42821	Sterimol/B2: 3.02942	Sterimol/B3: 3.26682
Sterimol/B4: 7.29344	Sterimol/L: 10.9641

Surface and Volume Properties
Accessible surface: 397.566	Positive charged surface: 262.206	Negative charged surface: 135.36	Volume: 197.75
Hydrophobic surface: 240.161	Hydrophilic surface: 157.405

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.