MMsINC Database Search


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MMsINC code: MMs03079828

Type: Neutral
Formula: C₁₂H₁₄N₆

SMILES:

n1c(N)c2NC(CNc2nc1N)c1ccccc1

InChI:

InChI=1/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7764 kcal/mol

Physical Properties
Molecular Weight: 242.286 g/mol	logS: -2.46342	SlogP: 1.3152	Reactive groups: 0

Topological Properties
Globularity: 0.067314	Sterimol/B1: 3.21022	Sterimol/B2: 3.54483	Sterimol/B3: 4.23386
Sterimol/B4: 4.68962	Sterimol/L: 14.7975

Surface and Volume Properties
Accessible surface: 461.653	Positive charged surface: 328.259	Negative charged surface: 133.394	Volume: 228.75
Hydrophobic surface: 227.356	Hydrophilic surface: 234.297

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.