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NCID-ZINC04990997

 MMsINC code: MMs02424918
Type: Neutral
Formula: C12H13N5O5
SMILES:   O=C(n1ncc2cc([N+](=O)[O-])c([N+](=O)[O-])cc12)NCCCC
InChI:   InChI=1/C12H13N5O5/c1-2-3-4-13-12(18)15-9-6-11(17(21)22)10(16(19)20)5-8(9)7-14-15/h5-7H,2-4H2,1H3,(H,13,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.266 g/mol  logS: -4.4148  SlogP: 2.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012072  Sterimol/B1: 2.46783  Sterimol/B2: 2.50443  Sterimol/B3: 5.03777
  Sterimol/B4: 5.11808  Sterimol/L: 17.6188 
 
 Surface and Volume Properties
  Accessible surface: 519.957  Positive charged surface: 273.17  Negative charged surface: 241.408  Volume: 257.875
  Hydrophobic surface: 293.419  Hydrophilic surface: 226.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.