MMsINC Database Search


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MMsINC code: MMs01746362

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(C)c1cc2c3N=CN(CCO)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C13H13N3O3/c1-19-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4891 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.2724	SlogP: 1.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0334619	Sterimol/B1: 2.73919	Sterimol/B2: 3.00532	Sterimol/B3: 3.20616
Sterimol/B4: 5.09266	Sterimol/L: 15.742

Surface and Volume Properties
Accessible surface: 476.187	Positive charged surface: 341.546	Negative charged surface: 128.131	Volume: 234.125
Hydrophobic surface: 322.29	Hydrophilic surface: 153.897

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.