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PUBCHEM-ZINC07000353

 MMsINC code: MMs03909206
Type: Neutral
Formula: C12H15N5O4
SMILES:   OCC\N=C/1\N=C2C=C(N(O)O)C=CC2=N\C\1=N/CCO
InChI:   InChI=1/C12H15N5O4/c18-5-3-13-11-12(14-4-6-19)16-10-7-8(17(20)21)1-2-9(10)15-11/h1-2,7,18-21H,3-6H2/b13-11+,14-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.67487  SlogP: -0.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300474  Sterimol/B1: 2.56768  Sterimol/B2: 3.13404  Sterimol/B3: 3.40231
  Sterimol/B4: 7.41818  Sterimol/L: 15.3848 
 
 Surface and Volume Properties
  Accessible surface: 529.846  Positive charged surface: 377.009  Negative charged surface: 152.836  Volume: 257.25
  Hydrophobic surface: 275.777  Hydrophilic surface: 254.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.