MMsINC Database Search


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MMsINC code: MMs00834378

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(NC)c1ccc(N)cc1

InChI:

InChI=1/C8H10N2O/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7384 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.25189	SlogP: 0.6284	Reactive groups: 0

Topological Properties
Globularity: 0.00936747	Sterimol/B1: 2.37436	Sterimol/B2: 2.37563	Sterimol/B3: 3.52242
Sterimol/B4: 4.09464	Sterimol/L: 11.8262

Surface and Volume Properties
Accessible surface: 350.441	Positive charged surface: 242.411	Negative charged surface: 108.03	Volume: 152.125
Hydrophobic surface: 238.693	Hydrophilic surface: 111.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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.