MMsINC Database Search


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MMsINC code: MMs01289841

Type: Ionized
Formula: C₁₂H₁₄N₅O₂-

SMILES:

O=C([O-])c1ccc(NC=2NC(N=C(N=2)N)(C)C)cc1

InChI:

InChI=1/C12H15N5O2/c1-12(2)16-10(13)15-11(17-12)14-8-5-3-7(4-6-8)9(18)19/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.4696 kcal/mol

Physical Properties
Molecular Weight: 260.277 g/mol	logS: -3.04132	SlogP: -0.528	Reactive groups: 0

Topological Properties
Globularity: 0.0534067	Sterimol/B1: 2.33097	Sterimol/B2: 3.62043	Sterimol/B3: 4.91445
Sterimol/B4: 5.48013	Sterimol/L: 15.0208

Surface and Volume Properties
Accessible surface: 489.515	Positive charged surface: 295.325	Negative charged surface: 194.19	Volume: 243
Hydrophobic surface: 241.619	Hydrophilic surface: 247.896

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01289840
ENAMINE-ZINC03076957