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MMsINC code: MMs02259122

Type: Tautomer
Formula: C₁₅H₁₇N₅

SMILES:

N(C(=N)c1ccc(N)cc1)c1ccc(cc1)C(NC)=N

InChI:

InChI=1/C15H17N5/c1-19-14(17)10-4-8-13(9-5-10)20-15(18)11-2-6-12(16)7-3-11/h2-9H,16H2,1H3,(H2,17,19)(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8937 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.6234	SlogP: 2.25104	Reactive groups: 0

Topological Properties
Globularity: 0.0142897	Sterimol/B1: 2.52416	Sterimol/B2: 2.82653	Sterimol/B3: 3.30835
Sterimol/B4: 4.11629	Sterimol/L: 18.2721

Surface and Volume Properties
Accessible surface: 520.234	Positive charged surface: 343.229	Negative charged surface: 177.006	Volume: 266.375
Hydrophobic surface: 350.1	Hydrophilic surface: 170.134

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02259121
NCID-ZINC01607305