MMsINC Database Search


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MMsINC code: MMs00134746

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

OC1(N(CCO)C(=O)c2c1cccc2)c1[nH]ccn1

InChI:

InChI=1/C13H13N3O3/c17-8-7-16-11(18)9-3-1-2-4-10(9)13(16,19)12-14-5-6-15-12/h1-6,17,19H,7-8H2,(H,14,15)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.439 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -1.40224	SlogP: 0.3627	Reactive groups: 0

Topological Properties
Globularity: 0.211498	Sterimol/B1: 2.72093	Sterimol/B2: 3.13592	Sterimol/B3: 4.1024
Sterimol/B4: 8.08446	Sterimol/L: 11.8002

Surface and Volume Properties
Accessible surface: 455.021	Positive charged surface: 301.167	Negative charged surface: 153.854	Volume: 236.875
Hydrophobic surface: 302.084	Hydrophilic surface: 152.937

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.