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PUBCHEM-ZINC04661085

 MMsINC code: MMs03148926
Type: Neutral
Formula: C9H12N4O5
SMILES:   OC(CNc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H12N4O5/c1-5(14)4-11-7-2-6(10)8(12(15)16)3-9(7)13(17)18/h2-3,5,11,14H,4,10H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.218 g/mol  logS: -2.60735  SlogP: 0.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277188  Sterimol/B1: 2.55633  Sterimol/B2: 2.72537  Sterimol/B3: 3.37184
  Sterimol/B4: 6.62826  Sterimol/L: 13.9427 
 
 Surface and Volume Properties
  Accessible surface: 447.617  Positive charged surface: 232.527  Negative charged surface: 215.089  Volume: 210.25
  Hydrophobic surface: 175.09  Hydrophilic surface: 272.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.