MMsINC Database Search


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MMsINC code: MMs01749929

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(CC)c1cc2c3ncnc(OC)c3[nH]c2cc1

InChI:

InChI=1/C13H13N3O2/c1-3-18-8-4-5-10-9(6-8)11-12(16-10)13(17-2)15-7-14-11/h4-7,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3879 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.13235	SlogP: 2.5184	Reactive groups: 0

Topological Properties
Globularity: 0.00943602	Sterimol/B1: 2.37604	Sterimol/B2: 2.37618	Sterimol/B3: 4.1668
Sterimol/B4: 5.03264	Sterimol/L: 16.3497

Surface and Volume Properties
Accessible surface: 475.07	Positive charged surface: 346.056	Negative charged surface: 123.073	Volume: 229.125
Hydrophobic surface: 345.046	Hydrophilic surface: 130.024

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.