MMsINC Database Search


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MMsINC code: MMs00495050

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1NCCc2c1[nH]c1c2cc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4348 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.63162	SlogP: 1.76219	Reactive groups: 0

Topological Properties
Globularity: 0.0278546	Sterimol/B1: 2.52705	Sterimol/B2: 2.79006	Sterimol/B3: 2.97811
Sterimol/B4: 5.70376	Sterimol/L: 12.3367

Surface and Volume Properties
Accessible surface: 403.656	Positive charged surface: 261.365	Negative charged surface: 136.662	Volume: 193.25
Hydrophobic surface: 295.132	Hydrophilic surface: 108.524

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.