MMsINC Database Search


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MMsINC code: MMs01889615

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O\N=C(/Cc1ncccc1)\c1ccccc1

InChI:

InChI=1/C13H12N2O/c16-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9,16H,10H2/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6427 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.22916	SlogP: 2.50257	Reactive groups: 0

Topological Properties
Globularity: 0.0395193	Sterimol/B1: 2.98061	Sterimol/B2: 3.05933	Sterimol/B3: 3.57239
Sterimol/B4: 4.59386	Sterimol/L: 14.2059

Surface and Volume Properties
Accessible surface: 437.121	Positive charged surface: 275.319	Negative charged surface: 161.802	Volume: 213.75
Hydrophobic surface: 370.684	Hydrophilic surface: 66.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.