MMsINC Database Search


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MMsINC code: MMs01746485

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CC(OC)=O

InChI:

InChI=1/C13H11N3O3/c1-19-10(17)6-16-7-14-11-8-4-2-3-5-9(8)15-12(11)13(16)18/h2-5,7,15H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6098 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.83273	SlogP: 1.4565	Reactive groups: 1

Topological Properties
Globularity: 0.0586784	Sterimol/B1: 2.10377	Sterimol/B2: 3.60302	Sterimol/B3: 4.2014
Sterimol/B4: 4.58316	Sterimol/L: 15.9248

Surface and Volume Properties
Accessible surface: 467.674	Positive charged surface: 304.103	Negative charged surface: 157.803	Volume: 230
Hydrophobic surface: 321.524	Hydrophilic surface: 146.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.