MMsINC Database Search


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MMsINC code: MMs01734965

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(N)c1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5232 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.82091	SlogP: 1.6364	Reactive groups: 0

Topological Properties
Globularity: 0.0131531	Sterimol/B1: 2.07807	Sterimol/B2: 2.10192	Sterimol/B3: 2.51274
Sterimol/B4: 7.41972	Sterimol/L: 11.2455

Surface and Volume Properties
Accessible surface: 365.548	Positive charged surface: 223.058	Negative charged surface: 136.65	Volume: 171.25
Hydrophobic surface: 247.647	Hydrophilic surface: 117.901

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.