MMsINC Database Search


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MMsINC code: MMs00281033

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1N(CCNC1=O)Cc1ccccc1

InChI:

InChI=1/C11H12N2O2/c14-10-11(15)13(7-6-12-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9616 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.74643	SlogP: 0.4114	Reactive groups: 0

Topological Properties
Globularity: 0.124201	Sterimol/B1: 2.097	Sterimol/B2: 3.61647	Sterimol/B3: 4.29769
Sterimol/B4: 4.42851	Sterimol/L: 11.7058

Surface and Volume Properties
Accessible surface: 399.308	Positive charged surface: 254.981	Negative charged surface: 144.328	Volume: 195.5
Hydrophobic surface: 282.343	Hydrophilic surface: 116.965

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.