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NCID-ZINC04715466

 MMsINC code: MMs02396537
Type: Neutral
Formula: C5H6N4O2
SMILES:   O=C1NC=NC(C)=C1NN=O
InChI:   InChI=1/C5H6N4O2/c1-3-4(8-9-11)5(10)7-2-6-3/h2H,1H3,(H,8,11)(H,6,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.129 g/mol  logS: -1.0593  SlogP: -0.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024463  Sterimol/B1: 2.0946  Sterimol/B2: 2.48155  Sterimol/B3: 2.50434
  Sterimol/B4: 5.72352  Sterimol/L: 9.76487 
 
 Surface and Volume Properties
  Accessible surface: 306.608  Positive charged surface: 178.601  Negative charged surface: 128.006  Volume: 125.125
  Hydrophobic surface: 162.805  Hydrophilic surface: 143.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.