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NCID-ZINC05339777

 MMsINC code: MMs02452655
Type: Neutral
Formula: C11H11N5O5
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CCN(CC1)C=O
InChI:   InChI=1/C11H11N5O5/c17-7-13-3-5-14(6-4-13)9-2-1-8(15(18)19)10-11(9)16(20)21-12-10/h1-2,7H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.239 g/mol  logS: -3.00216  SlogP: -0.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109369  Sterimol/B1: 2.84408  Sterimol/B2: 3.55851  Sterimol/B3: 3.61199
  Sterimol/B4: 6.33712  Sterimol/L: 14.4559 
 
 Surface and Volume Properties
  Accessible surface: 458.703  Positive charged surface: 239.267  Negative charged surface: 219.436  Volume: 232.875
  Hydrophobic surface: 233.195  Hydrophilic surface: 225.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.