MMsINC Database Search


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MMsINC code: MMs00883714

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCCCOC

InChI:

InChI=1/C13H15N3O3/c1-19-8-4-7-14-13(18)11-9-5-2-3-6-10(9)12(17)16-15-11/h2-3,5-6H,4,7-8H2,1H3,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3121 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.70843	SlogP: 0.2868	Reactive groups: 0

Topological Properties
Globularity: 0.010218	Sterimol/B1: 2.37528	Sterimol/B2: 2.37583	Sterimol/B3: 4.64823
Sterimol/B4: 4.87411	Sterimol/L: 17.1308

Surface and Volume Properties
Accessible surface: 498.87	Positive charged surface: 348.525	Negative charged surface: 150.345	Volume: 245.5
Hydrophobic surface: 350.233	Hydrophilic surface: 148.637

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.