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NCID-ZINC04522798

 MMsINC code: MMs02389446
Type: Neutral
Formula: C4H9N5O3
SMILES:   O=NN(CCC)C(N[N+](=O)[O-])=N
InChI:   InChI=1/C4H9N5O3/c1-2-3-8(7-10)4(5)6-9(11)12/h2-3H2,1H3,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.148 g/mol  logS: -1.64005  SlogP: 0.09587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0778165  Sterimol/B1: 2.46711  Sterimol/B2: 2.88782  Sterimol/B3: 3.04067
  Sterimol/B4: 4.66761  Sterimol/L: 11.7303 
 
 Surface and Volume Properties
  Accessible surface: 345.907  Positive charged surface: 164.575  Negative charged surface: 181.332  Volume: 142
  Hydrophobic surface: 173.625  Hydrophilic surface: 172.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.