MMsINC Database Search


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MMsINC code: MMs03862043

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O(C)c1cc(ccc1)-c1cncnc1

InChI:

InChI=1/C11H10N2O/c1-14-11-4-2-3-9(5-11)10-6-12-8-13-7-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4185 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.7645	SlogP: 2.1522	Reactive groups: 0

Topological Properties
Globularity: 0.00724262	Sterimol/B1: 2.37421	Sterimol/B2: 2.37491	Sterimol/B3: 2.696
Sterimol/B4: 5.43406	Sterimol/L: 13.3217

Surface and Volume Properties
Accessible surface: 385.846	Positive charged surface: 266.433	Negative charged surface: 107.485	Volume: 187.25
Hydrophobic surface: 308.423	Hydrophilic surface: 77.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.