MMsINC Database Search


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MMsINC code: MMs03144966

Type: Ionized
Formula: C₁₄H₁₄N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc(c1)-c1ccccc1)CC

InChI:

InChI=1/C14H15N3O2/c1-2-11(14(18)19)17-13-8-12(15-9-16-13)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,18,19)(H,15,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5362 kcal/mol

Physical Properties
Molecular Weight: 256.285 g/mol	logS: -3.57591	SlogP: 1.084	Reactive groups: 0

Topological Properties
Globularity: 0.0844836	Sterimol/B1: 2.25436	Sterimol/B2: 4.40607	Sterimol/B3: 5.43681
Sterimol/B4: 5.67495	Sterimol/L: 14.3684

Surface and Volume Properties
Accessible surface: 486.496	Positive charged surface: 285.678	Negative charged surface: 196.14	Volume: 249.375
Hydrophobic surface: 312.6	Hydrophilic surface: 173.896

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:

MMs03144965
PUBCHEM-ZINC04646296