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PUBCHEM-ZINC05973844

 MMsINC code: MMs03469401
Type: Neutral
Formula: C9H12N4O5
SMILES:   OC1CCCCC1n1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChI:   InChI=1/C9H12N4O5/c14-7-4-2-1-3-6(7)11-5-8(12(15)16)10-9(11)13(17)18/h5-7,14H,1-4H2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.218 g/mol  logS: -3.12995  SlogP: 1.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228095  Sterimol/B1: 3.64995  Sterimol/B2: 3.69975  Sterimol/B3: 4.49353
  Sterimol/B4: 6.24873  Sterimol/L: 12.7985 
 
 Surface and Volume Properties
  Accessible surface: 427.693  Positive charged surface: 208.86  Negative charged surface: 218.833  Volume: 206.625
  Hydrophobic surface: 175.331  Hydrophilic surface: 252.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.