MMsINC Database Search


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MMsINC code: MMs00007114

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=CN(C)c1ncccc1

InChI:

InChI=1/C7H8N2O/c1-9(6-10)7-4-2-3-5-8-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2937 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.43038	SlogP: 0.6742	Reactive groups: 0

Topological Properties
Globularity: 0.0193327	Sterimol/B1: 2.08925	Sterimol/B2: 2.49684	Sterimol/B3: 2.62567
Sterimol/B4: 4.80898	Sterimol/L: 10.2313

Surface and Volume Properties
Accessible surface: 312.847	Positive charged surface: 225.299	Negative charged surface: 87.5482	Volume: 134
Hydrophobic surface: 236.222	Hydrophilic surface: 76.625

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: no related molecules available.