MMsINC Database Search


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MMsINC code: MMs02216890

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

o1c(CC)c(nc1N)-c1ccccc1

InChI:

InChI=1/C11H12N2O/c1-2-9-10(13-11(12)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0242 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -3.43237	SlogP: 2.48617	Reactive groups: 0

Topological Properties
Globularity: 0.138255	Sterimol/B1: 2.0637	Sterimol/B2: 2.52204	Sterimol/B3: 4.29413
Sterimol/B4: 6.68789	Sterimol/L: 12.2107

Surface and Volume Properties
Accessible surface: 400.008	Positive charged surface: 264.747	Negative charged surface: 135.261	Volume: 191.25
Hydrophobic surface: 263.767	Hydrophilic surface: 136.241

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