MMsINC Database Search


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MMsINC code: MMs00078683

Type: Ionized
Formula: C₁₃H₁₄N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cc(cc2)C)CC

InChI:

InChI=1/C13H15N3O2/c1-3-10(13(17)18)16-12-9-6-8(2)4-5-11(9)14-7-15-12/h4-7,10H,3H2,1-2H3,(H,17,18)(H,14,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2572 kcal/mol

Physical Properties
Molecular Weight: 244.274 g/mol	logS: -3.50133	SlogP: 0.87862	Reactive groups: 0

Topological Properties
Globularity: 0.111212	Sterimol/B1: 2.44647	Sterimol/B2: 4.5196	Sterimol/B3: 4.92334
Sterimol/B4: 5.39391	Sterimol/L: 12.3737

Surface and Volume Properties
Accessible surface: 462.993	Positive charged surface: 278.129	Negative charged surface: 180.268	Volume: 235.25
Hydrophobic surface: 299.166	Hydrophilic surface: 163.827

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

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Parent related molecule:

MMs00078682
ASINEX-ZINC00122956