MMsINC Database Search


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MMsINC code: MMs02181197

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(N)c1[nH]c2c(cccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4738 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.24029	SlogP: 1.57522	Reactive groups: 0

Topological Properties
Globularity: 0.0111903	Sterimol/B1: 2.10327	Sterimol/B2: 2.10513	Sterimol/B3: 2.51185
Sterimol/B4: 6.56075	Sterimol/L: 11.401

Surface and Volume Properties
Accessible surface: 362.044	Positive charged surface: 208.861	Negative charged surface: 147.781	Volume: 169.375
Hydrophobic surface: 240.155	Hydrophilic surface: 121.889

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.