MMsINC Database Search


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MMsINC code: MMs03539032

Type: Neutral
Formula: C₈H₁₂N₂O

SMILES:

Oc1ccc(cc1)CCNN

InChI:

InChI=1/C8H12N2O/c9-10-6-5-7-1-3-8(11)4-2-7/h1-4,10-11H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6244 kcal/mol

Physical Properties
Molecular Weight: 152.197 g/mol	logS: -0.72925	SlogP: 0.39797	Reactive groups: 0

Topological Properties
Globularity: 0.0727786	Sterimol/B1: 2.44332	Sterimol/B2: 2.86569	Sterimol/B3: 3.10594
Sterimol/B4: 4.90415	Sterimol/L: 12.8215

Surface and Volume Properties
Accessible surface: 363.874	Positive charged surface: 247.109	Negative charged surface: 116.765	Volume: 158.375
Hydrophobic surface: 211.87	Hydrophilic surface: 152.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.