MMsINC Database Search


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MMsINC code: MMs03775668

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1CCN(CC1)C(=O)c1n[nH]c2c1cccc2

InChI:

InChI=1/C13H13N3O2/c17-9-5-7-16(8-6-9)13(18)12-10-3-1-2-4-11(10)14-15-12/h1-4H,5-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3055 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.10469	SlogP: 1.368	Reactive groups: 0

Topological Properties
Globularity: 0.0426243	Sterimol/B1: 2.51302	Sterimol/B2: 2.80044	Sterimol/B3: 3.32142
Sterimol/B4: 5.55988	Sterimol/L: 14.3091

Surface and Volume Properties
Accessible surface: 441.022	Positive charged surface: 271.082	Negative charged surface: 164.097	Volume: 224.875
Hydrophobic surface: 321.806	Hydrophilic surface: 119.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.