MMsINC Database Search


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MMsINC code: MMs01529918

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C1N(CCC1)c1ccccc1N

InChI:

InChI=1/C10H12N2O/c11-8-4-1-2-5-9(8)12-7-3-6-10(12)13/h1-2,4-5H,3,6-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3178 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.43439	SlogP: 1.3956	Reactive groups: 0

Topological Properties
Globularity: 0.132398	Sterimol/B1: 3.30966	Sterimol/B2: 3.59842	Sterimol/B3: 4.0617
Sterimol/B4: 4.71555	Sterimol/L: 11.2309

Surface and Volume Properties
Accessible surface: 374.981	Positive charged surface: 242.757	Negative charged surface: 132.225	Volume: 176.875
Hydrophobic surface: 293.513	Hydrophilic surface: 81.468

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.