MMsINC Database Search


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MMsINC code: MMs03533021

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1ccccc1CNCc1n(ccc1)-c1cccnc1

InChI:

InChI=1/C16H16N4/c1-2-9-19-14(5-1)11-18-13-16-7-4-10-20(16)15-6-3-8-17-12-15/h1-10,12,18H,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0177 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -0.84393	SlogP: 3.0899	Reactive groups: 0

Topological Properties
Globularity: 0.147923	Sterimol/B1: 3.07072	Sterimol/B2: 4.10576	Sterimol/B3: 4.48118
Sterimol/B4: 6.66166	Sterimol/L: 13.2267

Surface and Volume Properties
Accessible surface: 520.123	Positive charged surface: 345.325	Negative charged surface: 174.798	Volume: 270.5
Hydrophobic surface: 451.236	Hydrophilic surface: 68.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs03533022
PUBCHEM-ZINC06080304