MMsINC Database Search


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MMsINC code: MMs03961296

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(N1N=CCC1C)c1ccccc1

InChI:

InChI=1/C11H12N2O/c1-9-7-8-12-13(9)11(14)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2336 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.02223	SlogP: 1.9068	Reactive groups: 0

Topological Properties
Globularity: 0.044585	Sterimol/B1: 2.44996	Sterimol/B2: 2.47168	Sterimol/B3: 3.57934
Sterimol/B4: 5.86291	Sterimol/L: 11.8454

Surface and Volume Properties
Accessible surface: 399.045	Positive charged surface: 254.697	Negative charged surface: 144.348	Volume: 188.375
Hydrophobic surface: 316.979	Hydrophilic surface: 82.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.