MMsINC Database Search


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MMsINC code: MMs02820171

Type: Ionized
Formula: C₁₀H₁₃N₆O₂-

SMILES:

O=C([O-])CCCCCn1nnc2c1ncnc2N

InChI:

InChI=1/C10H14N6O2/c11-9-8-10(13-6-12-9)16(15-14-8)5-3-1-2-4-7(17)18/h6H,1-5H2,(H,17,18)(H2,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4501 kcal/mol

Physical Properties
Molecular Weight: 249.254 g/mol	logS: -1.49369	SlogP: -0.6198	Reactive groups: 0

Topological Properties
Globularity: 0.0538335	Sterimol/B1: 2.49223	Sterimol/B2: 2.53913	Sterimol/B3: 4.12964
Sterimol/B4: 6.0137	Sterimol/L: 16.5623

Surface and Volume Properties
Accessible surface: 469.832	Positive charged surface: 306.948	Negative charged surface: 162.885	Volume: 223.5
Hydrophobic surface: 185.352	Hydrophilic surface: 284.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs02820170
PUBCHEM-ZINC01761448