MMsINC Database Search


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MMsINC code: MMs02661470

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O1CCCC1CNC(=O)c1cccnc1

InChI:

InChI=1/C11H14N2O2/c14-11(9-3-1-5-12-7-9)13-8-10-4-2-6-15-10/h1,3,5,7,10H,2,4,6,8H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8503 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.96789	SlogP: 0.9904	Reactive groups: 0

Topological Properties
Globularity: 0.031997	Sterimol/B1: 2.78322	Sterimol/B2: 3.13701	Sterimol/B3: 3.71442
Sterimol/B4: 3.82354	Sterimol/L: 14.2937

Surface and Volume Properties
Accessible surface: 434.15	Positive charged surface: 325.402	Negative charged surface: 108.748	Volume: 203.25
Hydrophobic surface: 365.844	Hydrophilic surface: 68.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.