MMsINC Database Search


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MMsINC code: MMs02853174

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O(C)c1nc(nc(OC)n1)-c1ccccc1

InChI:

InChI=1/C11H11N3O2/c1-15-10-12-9(13-11(14-10)16-2)8-6-4-3-5-7-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.919538 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -4.4401	SlogP: 1.5558	Reactive groups: 0

Topological Properties
Globularity: 0.0106126	Sterimol/B1: 2.37424	Sterimol/B2: 2.37646	Sterimol/B3: 2.4925
Sterimol/B4: 6.98279	Sterimol/L: 12.8832

Surface and Volume Properties
Accessible surface: 437.397	Positive charged surface: 302.266	Negative charged surface: 129.167	Volume: 206.875
Hydrophobic surface: 357.014	Hydrophilic surface: 80.383

Pharmacophoric Properties
Hydrogen bond donors: 0	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.