MMsINC Database Search


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MMsINC code: MMs02180883

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

OC1C2Nc3c(C2C[NH+](C1)C)cccc3

InChI:

InChI=1/C12H16N2O/c1-14-6-9-8-4-2-3-5-10(8)13-12(9)11(15)7-14/h2-5,9,11-13,15H,6-7H2,1H3/p+1/t9-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7386 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.05957	SlogP: -0.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0764885	Sterimol/B1: 2.70804	Sterimol/B2: 2.8845	Sterimol/B3: 3.32134
Sterimol/B4: 5.66393	Sterimol/L: 12.7602

Surface and Volume Properties
Accessible surface: 410.127	Positive charged surface: 317.773	Negative charged surface: 92.3541	Volume: 211.875
Hydrophobic surface: 307.668	Hydrophilic surface: 102.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02180882
MDPI-ZINC03847381