MMsINC Database Search


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MMsINC code: MMs02250148

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

Oc1ccccc1\C=N\c1ccccc1N

InChI:

InChI=1/C13H12N2O/c14-11-6-2-3-7-12(11)15-9-10-5-1-4-8-13(10)16/h1-9,16H,14H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5042 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.66855	SlogP: 2.725	Reactive groups: 0

Topological Properties
Globularity: 0.0520807	Sterimol/B1: 2.2102	Sterimol/B2: 2.98369	Sterimol/B3: 3.72769
Sterimol/B4: 5.10811	Sterimol/L: 14.1529

Surface and Volume Properties
Accessible surface: 435.312	Positive charged surface: 272.471	Negative charged surface: 162.841	Volume: 212
Hydrophobic surface: 337.897	Hydrophilic surface: 97.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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.