MMsINC Database Search


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MMsINC code: MMs02204526

Type: Tautomer
Formula: C₁₅H₁₇N₅

SMILES:

N(Cc1ccccc1)(C(NC(N)=N)=N)c1ccccc1

InChI:

InChI=1/C15H17N5/c16-14(17)19-15(18)20(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H5,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2034 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.82614	SlogP: 2.37744	Reactive groups: 0

Topological Properties
Globularity: 0.174748	Sterimol/B1: 3.31408	Sterimol/B2: 3.869	Sterimol/B3: 3.93685
Sterimol/B4: 6.00127	Sterimol/L: 13.0296

Surface and Volume Properties
Accessible surface: 487.093	Positive charged surface: 299.167	Negative charged surface: 187.926	Volume: 268
Hydrophobic surface: 332.175	Hydrophilic surface: 154.918

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02204525
NANOSIN-ZINC04256104