MMsINC Database Search


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MMsINC code: MMs02864657

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

OCC(NC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H16N2O/c1-13-10(8-15)6-9-7-14-12-5-3-2-4-11(9)12/h2-5,7,10,13-15H,6,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1887 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.27421	SlogP: 1.29067	Reactive groups: 0

Topological Properties
Globularity: 0.0763828	Sterimol/B1: 2.54895	Sterimol/B2: 3.08211	Sterimol/B3: 3.11813
Sterimol/B4: 6.63742	Sterimol/L: 12.6388

Surface and Volume Properties
Accessible surface: 412.115	Positive charged surface: 293.702	Negative charged surface: 114.861	Volume: 211.375
Hydrophobic surface: 294.711	Hydrophilic surface: 117.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02864658
PUBCHEM-ZINC02045324