MMsINC Database Search


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MMsINC code: MMs00498348

Type: Neutral
Formula: C₁₅H₁₄N₆

SMILES:

n1ccccc1-n1nc(c-2c1CCc1c-2nc(nc1)N)C

InChI:

InChI=1/C15H14N6/c1-9-13-11(21(20-9)12-4-2-3-7-17-12)6-5-10-8-18-15(16)19-14(10)13/h2-4,7-8H,5-6H2,1H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2832 kcal/mol

Physical Properties
Molecular Weight: 278.319 g/mol	logS: -2.89778	SlogP: 1.71346	Reactive groups: 0

Topological Properties
Globularity: 0.0229223	Sterimol/B1: 2.39354	Sterimol/B2: 2.54542	Sterimol/B3: 3.3443
Sterimol/B4: 7.83007	Sterimol/L: 15.6109

Surface and Volume Properties
Accessible surface: 500.053	Positive charged surface: 360.926	Negative charged surface: 139.127	Volume: 262.25
Hydrophobic surface: 364.212	Hydrophilic surface: 135.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.