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PUBCHEM-ZINC06521374

 MMsINC code: MMs03779765
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CC(O)C)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H17N5O4/c1-6-5-17(12(20)14-11(6)19)10-4-8(15-16-13)9(21-10)3-7(2)18/h5,7-10,18H,3-4H2,1-2H3,(H,14,19,20)/t7-,8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.19055  SlogP: 1.0068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127407  Sterimol/B1: 2.52144  Sterimol/B2: 3.75878  Sterimol/B3: 5.08154
  Sterimol/B4: 7.62467  Sterimol/L: 14.3404 
 
 Surface and Volume Properties
  Accessible surface: 515.784  Positive charged surface: 303.544  Negative charged surface: 212.241  Volume: 260.625
  Hydrophobic surface: 263.898  Hydrophilic surface: 251.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.