MMsINC Database Search


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MMsINC code: MMs02795832

Type: Ionized
Formula: C₁₃H₁₄N₃O₂-

SMILES:

O=C([O-])c1c2c(ncnc2NC(CC)C)ccc1

InChI:

InChI=1/C13H15N3O2/c1-3-8(2)16-12-11-9(13(17)18)5-4-6-10(11)14-7-15-12/h4-8H,3H2,1-2H3,(H,17,18)(H,14,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6417 kcal/mol

Physical Properties
Molecular Weight: 244.274 g/mol	logS: -3.32818	SlogP: 1.2037	Reactive groups: 0

Topological Properties
Globularity: 0.127187	Sterimol/B1: 2.31434	Sterimol/B2: 3.92915	Sterimol/B3: 5.25533
Sterimol/B4: 6.6926	Sterimol/L: 12.4645

Surface and Volume Properties
Accessible surface: 442.251	Positive charged surface: 273.878	Negative charged surface: 163.74	Volume: 234.5
Hydrophobic surface: 282.465	Hydrophilic surface: 159.786

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:

MMs02795831
PUBCHEM-ZINC01292929