MMsINC Database Search


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MMsINC code: MMs02158020

Type: Tautomer
Formula: C₁₅H₁₅N₅

SMILES:

N(/NC(N\N=C/c1ccccc1)=N)=C\c1ccccc1

InChI:

InChI=1/C15H15N5/c16-15(19-17-11-13-7-3-1-4-8-13)20-18-12-14-9-5-2-6-10-14/h1-12H,(H3,16,19,20)/b17-11-,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.892 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -3.81937	SlogP: 2.16857	Reactive groups: 0

Topological Properties
Globularity: 0.0102005	Sterimol/B1: 2.60204	Sterimol/B2: 2.67643	Sterimol/B3: 4.29801
Sterimol/B4: 4.40725	Sterimol/L: 18.1963

Surface and Volume Properties
Accessible surface: 538.886	Positive charged surface: 316.583	Negative charged surface: 222.302	Volume: 268.5
Hydrophobic surface: 394.596	Hydrophilic surface: 144.29

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

MMs02158017
MAYBRIDGE-ZINC01694945