MMsINC Database Search


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MMsINC code: MMs01741238

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O(CC)c1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C11H14N2O/c1-4-14-9-5-6-11-10(7-9)12-8(2)13(11)3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8356 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.06847	SlogP: 2.63962	Reactive groups: 0

Topological Properties
Globularity: 0.018811	Sterimol/B1: 2.51257	Sterimol/B2: 2.51451	Sterimol/B3: 3.5635
Sterimol/B4: 4.27487	Sterimol/L: 13.9358

Surface and Volume Properties
Accessible surface: 422.665	Positive charged surface: 296.741	Negative charged surface: 125.924	Volume: 198.375
Hydrophobic surface: 366.376	Hydrophilic surface: 56.289

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.