MMsINC Database Search


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MMsINC code: MMs00318755

Type: Ionized
Formula: C₁₀H₁₁N₄O₂-

SMILES:

O(CC)c1ccc(cc1OC)-c1nnn[n-]1

InChI:

InChI=1/C10H11N4O2/c1-3-16-8-5-4-7(6-9(8)15-2)10-11-13-14-12-10/h4-6H,3H2,1-2H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8711 kcal/mol

Physical Properties
Molecular Weight: 219.224 g/mol	logS: -2.47348	SlogP: 0.9031	Reactive groups: 0

Topological Properties
Globularity: 0.0195618	Sterimol/B1: 2.38938	Sterimol/B2: 2.38979	Sterimol/B3: 3.82111
Sterimol/B4: 6.05065	Sterimol/L: 14.2907

Surface and Volume Properties
Accessible surface: 435.835	Positive charged surface: 253.954	Negative charged surface: 181.881	Volume: 203.5
Hydrophobic surface: 282.068	Hydrophilic surface: 153.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs00318754
ASINEX-ZINC04217823