MMsINC Database Search


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MMsINC code: MMs00846863

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C1NCCN1Cc1ccccc1

InChI:

InChI=1/C10H12N2O/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7614 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.41508	SlogP: 1.4782	Reactive groups: 0

Topological Properties
Globularity: 0.155789	Sterimol/B1: 2.55754	Sterimol/B2: 3.60586	Sterimol/B3: 4.20644
Sterimol/B4: 4.40732	Sterimol/L: 11.4478

Surface and Volume Properties
Accessible surface: 377.774	Positive charged surface: 262.47	Negative charged surface: 115.303	Volume: 177.875
Hydrophobic surface: 295.76	Hydrophilic surface: 82.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.