MMsINC Database Search


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MMsINC code: MMs01312609

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C\1/C(=NN=C/1O)N

InChI:

InChI=1/C11H11N3O2/c1-16-8-4-2-7(3-5-8)6-9-10(12)13-14-11(9)15/h2-6H,1H3,(H2,12,13)(H,14,15)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.914 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.64893	SlogP: 1.3209	Reactive groups: 0

Topological Properties
Globularity: 0.0519831	Sterimol/B1: 2.54835	Sterimol/B2: 3.21632	Sterimol/B3: 3.2736
Sterimol/B4: 5.02919	Sterimol/L: 13.9439

Surface and Volume Properties
Accessible surface: 411.877	Positive charged surface: 266.207	Negative charged surface: 145.67	Volume: 201
Hydrophobic surface: 231.723	Hydrophilic surface: 180.154

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.