MMsINC Database Search


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MMsINC code: MMs02616972

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC(=O)C1NCC(C1)Cc1cccnc1

InChI:

InChI=1/C11H14N2O2/c14-11(15)10-5-9(7-13-10)4-8-2-1-3-12-6-8/h1-3,6,9-10,13H,4-5,7H2,(H,14,15)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9327 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.35149	SlogP: 0.68677	Reactive groups: 0

Topological Properties
Globularity: 0.0969274	Sterimol/B1: 2.81331	Sterimol/B2: 3.00213	Sterimol/B3: 4.11753
Sterimol/B4: 4.48116	Sterimol/L: 13.7814

Surface and Volume Properties
Accessible surface: 412.659	Positive charged surface: 294.414	Negative charged surface: 118.245	Volume: 200.625
Hydrophobic surface: 273.944	Hydrophilic surface: 138.715

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.