MMsINC Database Search


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MMsINC code: MMs03120456

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O(C(=N)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C11H12N2O/c1-2-14-11(12)9-7-13-10-6-4-3-5-8(9)10/h3-7,12-13H,2H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0864 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.58448	SlogP: 2.52977	Reactive groups: 0

Topological Properties
Globularity: 0.0125039	Sterimol/B1: 2.41496	Sterimol/B2: 2.51263	Sterimol/B3: 4.09279
Sterimol/B4: 4.2764	Sterimol/L: 13.9114

Surface and Volume Properties
Accessible surface: 407.121	Positive charged surface: 245.035	Negative charged surface: 156.386	Volume: 190.875
Hydrophobic surface: 291.775	Hydrophilic surface: 115.346

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.