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ASINEX-ZINC00356436

 MMsINC code: MMs00123623
Type: Ionized
Formula: C8H11N4O4-
SMILES:   O=C1N(C2N(CC(=O)[O-])C(=O)NC2N1C)C
InChI:   InChI=1/C8H12N4O4/c1-10-5-6(11(2)8(10)16)12(3-4(13)14)7(15)9-5/h5-6H,3H2,1-2H3,(H,9,15)(H,13,14)/p-1/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.2 g/mol  logS: 0.38442  SlogP: -2.5891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10332  Sterimol/B1: 3.17307  Sterimol/B2: 3.50049  Sterimol/B3: 4.76716
  Sterimol/B4: 5.14092  Sterimol/L: 11.6089 
 
 Surface and Volume Properties
  Accessible surface: 390.675  Positive charged surface: 263.111  Negative charged surface: 127.564  Volume: 192.125
  Hydrophobic surface: 198.563  Hydrophilic surface: 192.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00123622
ASINEX-ZINC00356436