MMsINC Database Search


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MMsINC code: MMs02040645

Type: Tautomer
Formula: C₁₁H₁₄N₈

SMILES:

n1cnc2n(nnc2c1NCCCn1ccnc1)C

InChI:

InChI=1/C11H14N8/c1-18-11-9(16-17-18)10(14-7-15-11)13-3-2-5-19-6-4-12-8-19/h4,6-8H,2-3,5H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5491 kcal/mol

Physical Properties
Molecular Weight: 258.289 g/mol	logS: -1.32009	SlogP: 1.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0335907	Sterimol/B1: 3.22371	Sterimol/B2: 3.48571	Sterimol/B3: 3.72266
Sterimol/B4: 5.57078	Sterimol/L: 16.9001

Surface and Volume Properties
Accessible surface: 500.527	Positive charged surface: 395.072	Negative charged surface: 105.455	Volume: 240.5
Hydrophobic surface: 326.152	Hydrophilic surface: 174.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02040644
IFLAB-ZINC04317526