MMsINC Database Search


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MMsINC code: MMs00829188

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

OC1c2c(nc3c(cccc3)c2N)CCC1

InChI:

InChI=1/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6786 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.20565	SlogP: 2.28217	Reactive groups: 0

Topological Properties
Globularity: 0.0378923	Sterimol/B1: 2.88706	Sterimol/B2: 2.98303	Sterimol/B3: 3.99234
Sterimol/B4: 4.70605	Sterimol/L: 12.1262

Surface and Volume Properties
Accessible surface: 409.778	Positive charged surface: 273.614	Negative charged surface: 130.629	Volume: 209.25
Hydrophobic surface: 317.915	Hydrophilic surface: 91.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.