MMsINC Database Search


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MMsINC code: MMs02672735

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1NCCc2c1[nH]c1c2cccc1C

InChI:

InChI=1/C12H12N2O/c1-7-3-2-4-8-9-5-6-13-12(15)11(9)14-10(7)8/h2-4,14H,5-6H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0603 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.31817	SlogP: 1.76219	Reactive groups: 0

Topological Properties
Globularity: 0.0309909	Sterimol/B1: 2.86524	Sterimol/B2: 2.89495	Sterimol/B3: 3.0718
Sterimol/B4: 6.09755	Sterimol/L: 11.5615

Surface and Volume Properties
Accessible surface: 394.385	Positive charged surface: 255.032	Negative charged surface: 134.066	Volume: 194.875
Hydrophobic surface: 294.842	Hydrophilic surface: 99.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.