MMsINC Database Search


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MMsINC code: MMs00064417

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1[nH]ccc1

InChI:

InChI=1/C12H11N3O2/c16-11-6-2-1-5-10(11)12(17)15-14-8-9-4-3-7-13-9/h1-8,13,16H,(H,15,17)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0053 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -1.77234	SlogP: 1.4842	Reactive groups: 0

Topological Properties
Globularity: 0.00139182	Sterimol/B1: 2.13378	Sterimol/B2: 2.20858	Sterimol/B3: 2.53824
Sterimol/B4: 5.81735	Sterimol/L: 16.0054

Surface and Volume Properties
Accessible surface: 462.157	Positive charged surface: 260.336	Negative charged surface: 201.821	Volume: 216.125
Hydrophobic surface: 290.655	Hydrophilic surface: 171.502

Pharmacophoric Properties
Hydrogen bond donors: 3	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.