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NCID-ZINC01701197

MMsINC code: MMs02330768

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O(CCN1CC1)c1ncccc1

InChI:

InChI=1/C9H12N2O/c1-2-4-10-9(3-1)12-8-7-11-5-6-11/h1-4H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5635 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.53511	SlogP: 0.776	Reactive groups: 1

Topological Properties
Globularity: 0.0572898	Sterimol/B1: 2.66404	Sterimol/B2: 3.24723	Sterimol/B3: 3.4093
Sterimol/B4: 4.84244	Sterimol/L: 12.5883

Surface and Volume Properties
Accessible surface: 393.064	Positive charged surface: 272.27	Negative charged surface: 120.795	Volume: 171.5
Hydrophobic surface: 365.693	Hydrophilic surface: 27.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02330769
NCID-ZINC01701197