MMsINC Database Search


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MMsINC code: MMs02184552

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

[O-]\[N+](=C\c1ncccc1)\Cc1ccccc1

InChI:

InChI=1/C13H12N2O/c16-15(10-12-6-2-1-3-7-12)11-13-8-4-5-9-14-13/h1-9,11H,10H2/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3578 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.48173	SlogP: 2.4774	Reactive groups: 0

Topological Properties
Globularity: 0.106103	Sterimol/B1: 2.34604	Sterimol/B2: 3.88842	Sterimol/B3: 3.92058
Sterimol/B4: 5.23811	Sterimol/L: 13.6395

Surface and Volume Properties
Accessible surface: 443.323	Positive charged surface: 261.349	Negative charged surface: 181.974	Volume: 216.25
Hydrophobic surface: 409.113	Hydrophilic surface: 34.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.