MMsINC Database Search


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MMsINC code: MMs00113843

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O(CC(=O)NN)c1c2ncccc2ccc1

InChI:

InChI=1/C11H11N3O2/c12-14-10(15)7-16-9-5-1-3-8-4-2-6-13-11(8)9/h1-6H,7,12H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6827 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.28229	SlogP: 0.6035	Reactive groups: 0

Topological Properties
Globularity: 0.00674332	Sterimol/B1: 2.30152	Sterimol/B2: 2.44816	Sterimol/B3: 2.564
Sterimol/B4: 7.32133	Sterimol/L: 14.1423

Surface and Volume Properties
Accessible surface: 431.136	Positive charged surface: 276.78	Negative charged surface: 148.821	Volume: 200.5
Hydrophobic surface: 267.91	Hydrophilic surface: 163.226

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.