MMsINC Database Search


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MMsINC code: MMs01978459

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O(C)c1ccc(-n2ccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1231 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.75735	SlogP: 1.8809	Reactive groups: 0

Topological Properties
Globularity: 0.00801913	Sterimol/B1: 2.37382	Sterimol/B2: 2.37657	Sterimol/B3: 3.13803
Sterimol/B4: 4.61293	Sterimol/L: 13.1154

Surface and Volume Properties
Accessible surface: 372.492	Positive charged surface: 254.495	Negative charged surface: 117.996	Volume: 175.125
Hydrophobic surface: 323.461	Hydrophilic surface: 49.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.