MMsINC Database Search


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MMsINC code: MMs00020230

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(c1cc(N)ccc1)c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7455 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.89945	SlogP: 2.082	Reactive groups: 0

Topological Properties
Globularity: 0.0495388	Sterimol/B1: 2.097	Sterimol/B2: 3.42251	Sterimol/B3: 3.64892
Sterimol/B4: 5.36811	Sterimol/L: 12.2398

Surface and Volume Properties
Accessible surface: 419.352	Positive charged surface: 251.938	Negative charged surface: 167.414	Volume: 209
Hydrophobic surface: 267.346	Hydrophilic surface: 152.006

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.