MMsINC Database Search


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MMsINC code: MMs00454033

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C1N(c2c(cccc2)C(N)=C1)C

InChI:

InChI=1/C10H10N2O/c1-12-9-5-3-2-4-7(9)8(11)6-10(12)13/h2-6H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6662 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.86611	SlogP: 0.9626	Reactive groups: 0

Topological Properties
Globularity: 0.0162174	Sterimol/B1: 2.09947	Sterimol/B2: 2.51318	Sterimol/B3: 4.69418
Sterimol/B4: 5.4013	Sterimol/L: 9.49484

Surface and Volume Properties
Accessible surface: 350.325	Positive charged surface: 224.689	Negative charged surface: 125.636	Volume: 169
Hydrophobic surface: 254.585	Hydrophilic surface: 95.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.