MMsINC Database Search


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MMsINC code: MMs00755553

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

Oc1ccc(cc1N)Cc1cc(N)c(O)cc1

InChI:

InChI=1/C13H14N2O2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7,16-17H,5,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4803 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.21912	SlogP: 1.85297	Reactive groups: 0

Topological Properties
Globularity: 0.111594	Sterimol/B1: 2.72283	Sterimol/B2: 3.38454	Sterimol/B3: 3.76534
Sterimol/B4: 5.79067	Sterimol/L: 13.2571

Surface and Volume Properties
Accessible surface: 446.277	Positive charged surface: 302.091	Negative charged surface: 144.186	Volume: 221.375
Hydrophobic surface: 239.489	Hydrophilic surface: 206.788

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.