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PUBCHEM-ZINC03873043

 MMsINC code: MMs03081682
Type: Neutral
Formula: C7H15N5O4
SMILES:   O(C(=O)C(N)CCC\N=C(\N[N+](=O)[O-])/N)C
InChI:   InChI=1/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.228 g/mol  logS: -1.18079  SlogP: -1.6371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448467  Sterimol/B1: 2.65835  Sterimol/B2: 2.78944  Sterimol/B3: 3.78036
  Sterimol/B4: 5.51449  Sterimol/L: 15.4859 
 
 Surface and Volume Properties
  Accessible surface: 462.815  Positive charged surface: 312.976  Negative charged surface: 149.839  Volume: 204.125
  Hydrophobic surface: 190.865  Hydrophilic surface: 271.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.