MMsINC Database Search


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MMsINC code: MMs00567270

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O(C)c1ccccc1-n1ccnc1

InChI:

InChI=1/C10H10N2O/c1-13-10-5-3-2-4-9(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)=56.3745 kcal/mol

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

Topological Properties
Globularity: 0.0738438	Sterimol/B1: 2.53982	Sterimol/B2: 2.55306	Sterimol/B3: 3.39264
Sterimol/B4: 7.42707	Sterimol/L: 10.8926

Surface and Volume Properties
Accessible surface: 371.704	Positive charged surface: 266.091	Negative charged surface: 105.614	Volume: 175.375
Hydrophobic surface: 333.874	Hydrophilic surface: 37.83

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.