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MMsINC code: MMs02274811

Type: Tautomer
Formula: C₁₆H₁₅N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N/NC(Nc1ccccc1)=N

InChI:

InChI=1/C16H15N5/c17-16(20-13-6-2-1-3-7-13)21-19-11-12-10-18-15-9-5-4-8-14(12)15/h1-11,18H,(H3,17,20,21)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6681 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -3.92599	SlogP: 3.13827	Reactive groups: 0

Topological Properties
Globularity: 0.016593	Sterimol/B1: 2.60868	Sterimol/B2: 3.02749	Sterimol/B3: 3.48325
Sterimol/B4: 4.82422	Sterimol/L: 17.8296

Surface and Volume Properties
Accessible surface: 525.006	Positive charged surface: 309.137	Negative charged surface: 210.5	Volume: 272.375
Hydrophobic surface: 381.301	Hydrophilic surface: 143.705

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:

MMs02274810
NCID-ZINC01629205