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PUBCHEM-ZINC03871076

 MMsINC code: MMs03080179
Type: Neutral
Formula: C8H9N5O3
SMILES:   O1CC2N(C3=C(NC(=NC3=O)N)NC2)C1=O
InChI:   InChI=1/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -1.24214  SlogP: -1.976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038376  Sterimol/B1: 2.38174  Sterimol/B2: 2.5535  Sterimol/B3: 3.33502
  Sterimol/B4: 6.25149  Sterimol/L: 11.8717 
 
 Surface and Volume Properties
  Accessible surface: 368.1  Positive charged surface: 275.362  Negative charged surface: 92.7374  Volume: 178.125
  Hydrophobic surface: 111.257  Hydrophilic surface: 256.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.