MMsINC Database Search


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MMsINC code: MMs02993095

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(C(=O)C1Cc2c3c([nH]c2NC1)cccc3)C

InChI:

InChI=1/C13H14N2O2/c1-17-13(16)8-6-10-9-4-2-3-5-11(9)15-12(10)14-7-8/h2-5,8,14-15H,6-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8768 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.13102	SlogP: 1.92507	Reactive groups: 0

Topological Properties
Globularity: 0.0226063	Sterimol/B1: 2.8323	Sterimol/B2: 3.03511	Sterimol/B3: 3.52592
Sterimol/B4: 5.096	Sterimol/L: 15.1339

Surface and Volume Properties
Accessible surface: 447.729	Positive charged surface: 317.996	Negative charged surface: 124.558	Volume: 221.25
Hydrophobic surface: 354.355	Hydrophilic surface: 93.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.