MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02164163

Type: Tautomer
Formula: C₁₆H₁₅N₅

SMILES:

n1nnn(c1C\C=N/Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H15N5/c1-3-7-14(8-4-1)13-17-12-11-16-18-19-20-21(16)15-9-5-2-6-10-15/h1-10,12H,11,13H2/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.8824e+08 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -2.8154	SlogP: 2.74217	Reactive groups: 0

Topological Properties
Globularity: 0.112024	Sterimol/B1: 2.72355	Sterimol/B2: 4.4299	Sterimol/B3: 4.99506
Sterimol/B4: 5.01229	Sterimol/L: 14.113

Surface and Volume Properties
Accessible surface: 502.194	Positive charged surface: 262.833	Negative charged surface: 205.664	Volume: 274.75
Hydrophobic surface: 426.244	Hydrophilic surface: 75.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02164161
MAYBRIDGE-ZINC04300938