MMsINC Database Search


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MMsINC code: MMs02671307

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(c1cc(N)ccc1N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9259 kcal/mol

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

Topological Properties
Globularity: 0.158466	Sterimol/B1: 3.1504	Sterimol/B2: 3.65947	Sterimol/B3: 4.93092
Sterimol/B4: 5.34959	Sterimol/L: 12.5947

Surface and Volume Properties
Accessible surface: 422.766	Positive charged surface: 248.293	Negative charged surface: 174.473	Volume: 211.125
Hydrophobic surface: 282.338	Hydrophilic surface: 140.428

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.