MMsINC Database Search


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MMsINC code: MMs00500437

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1cc(N)ccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2672 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.07575	SlogP: 2.5211	Reactive groups: 0

Topological Properties
Globularity: 0.0196644	Sterimol/B1: 2.44804	Sterimol/B2: 2.75188	Sterimol/B3: 4.01308
Sterimol/B4: 4.15808	Sterimol/L: 14.2661

Surface and Volume Properties
Accessible surface: 434.166	Positive charged surface: 250.035	Negative charged surface: 184.13	Volume: 210.25
Hydrophobic surface: 334.882	Hydrophilic surface: 99.284

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.