MMsINC Database Search


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MMsINC code: MMs02203990

Type: Ionized
Formula: C₁₃H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc(N\N=C\c2n(ccc2)C)ccc1

InChI:

InChI=1/C13H13N3O2/c1-16-7-3-6-12(16)9-14-15-11-5-2-4-10(8-11)13(17)18/h2-9,15H,1H3,(H,17,18)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3406 kcal/mol

Physical Properties
Molecular Weight: 242.258 g/mol	logS: -1.72691	SlogP: 1.1938	Reactive groups: 0

Topological Properties
Globularity: 0.00354556	Sterimol/B1: 2.38443	Sterimol/B2: 2.38632	Sterimol/B3: 2.57118
Sterimol/B4: 6.20511	Sterimol/L: 16.1104

Surface and Volume Properties
Accessible surface: 478.79	Positive charged surface: 263.538	Negative charged surface: 215.251	Volume: 234.375
Hydrophobic surface: 322.828	Hydrophilic surface: 155.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02203989
NANOSIN-ZINC03909641