MMsINC Database Search


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MMsINC code: MMs02376519

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O\N=C(\Nc1ccccc1)/C

InChI:

InChI=1/C8H10N2O/c1-7(10-11)9-8-5-3-2-4-6-8/h2-6,11H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1461 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.40955	SlogP: 1.9061	Reactive groups: 0

Topological Properties
Globularity: 0.104535	Sterimol/B1: 2.14539	Sterimol/B2: 2.21748	Sterimol/B3: 3.68064
Sterimol/B4: 5.22589	Sterimol/L: 11.2398

Surface and Volume Properties
Accessible surface: 349.22	Positive charged surface: 202.252	Negative charged surface: 146.968	Volume: 150.875
Hydrophobic surface: 245.641	Hydrophilic surface: 103.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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.