MMsINC Database Search


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MMsINC code: MMs00109498

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)C

InChI:

InChI=1/C13H16N2O/c1-9(15-10(2)16)7-11-8-14-13-6-4-3-5-12(11)13/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2143 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.21695	SlogP: 2.23497	Reactive groups: 0

Topological Properties
Globularity: 0.178721	Sterimol/B1: 2.77342	Sterimol/B2: 3.87066	Sterimol/B3: 4.17818
Sterimol/B4: 5.95859	Sterimol/L: 11.5737

Surface and Volume Properties
Accessible surface: 433.846	Positive charged surface: 273.287	Negative charged surface: 157.769	Volume: 224.75
Hydrophobic surface: 329.75	Hydrophilic surface: 104.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.