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PUBCHEM-ZINC01556564

 MMsINC code: MMs02814368
Type: Neutral
Formula: C5H7N5O
SMILES:   O\N=C\c1c(ncnc1N)N
InChI:   InChI=1/C5H7N5O/c6-4-3(1-10-11)5(7)9-2-8-4/h1-2,11H,(H4,6,7,8,9)/b10-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.145 g/mol  logS: -0.17335  SlogP: -0.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000718975  Sterimol/B1: 2.097  Sterimol/B2: 2.14446  Sterimol/B3: 3.10022
  Sterimol/B4: 5.34048  Sterimol/L: 10.4836 
 
 Surface and Volume Properties
  Accessible surface: 317.28  Positive charged surface: 235.658  Negative charged surface: 81.6227  Volume: 130.5
  Hydrophobic surface: 38.6587  Hydrophilic surface: 278.6213
 
 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.