MMsINC Database Search


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MMsINC code: MMs03537843

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

Oc1c2c(ccc1O)C(CCC2)C=1NCCN=1

InChI:

InChI=1/C13H16N2O2/c16-11-5-4-8-9(12(11)17)2-1-3-10(8)13-14-6-7-15-13/h4-5,10,16-17H,1-3,6-7H2,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.048 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.88761	SlogP: 1.51937	Reactive groups: 0

Topological Properties
Globularity: 0.105943	Sterimol/B1: 2.78695	Sterimol/B2: 3.46022	Sterimol/B3: 4.02123
Sterimol/B4: 6.66423	Sterimol/L: 12.1271

Surface and Volume Properties
Accessible surface: 438.505	Positive charged surface: 335.832	Negative charged surface: 102.673	Volume: 222.25
Hydrophobic surface: 302.865	Hydrophilic surface: 135.64

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