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NCID-ZINC04897036

 MMsINC code: MMs02414055
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1NC(=O)NC(NC)=C1N=O
InChI:   InChI=1/C5H6N4O3/c1-6-3-2(9-12)4(10)8-5(11)7-3/h1H3,(H3,6,7,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.87995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -1.02772  SlogP: -1.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210497  Sterimol/B1: 2.31924  Sterimol/B2: 2.42466  Sterimol/B3: 4.59797
  Sterimol/B4: 4.84044  Sterimol/L: 10.0573 
 
 Surface and Volume Properties
  Accessible surface: 320.171  Positive charged surface: 191.956  Negative charged surface: 128.215  Volume: 131.75
  Hydrophobic surface: 137.918  Hydrophilic surface: 182.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.