MMsINC Database Search


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MMsINC code: MMs00067867

Type: Ionized
Formula: C₁₂H₁₂N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)CC

InChI:

InChI=1/C12H13N3O2/c1-2-9(12(16)17)15-11-8-5-3-4-6-10(8)13-7-14-11/h3-7,9H,2H2,1H3,(H,16,17)(H,13,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1331 kcal/mol

Physical Properties
Molecular Weight: 230.247 g/mol	logS: -3.02741	SlogP: 0.5702	Reactive groups: 0

Topological Properties
Globularity: 0.122311	Sterimol/B1: 2.41594	Sterimol/B2: 3.63186	Sterimol/B3: 4.677
Sterimol/B4: 5.80504	Sterimol/L: 12.6636

Surface and Volume Properties
Accessible surface: 437.082	Positive charged surface: 252.793	Negative charged surface: 179.907	Volume: 219
Hydrophobic surface: 269.893	Hydrophilic surface: 167.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00067866
ASINEX-ZINC00064838