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NCID-ZINC05202345

 MMsINC code: MMs02447949
Type: Neutral
Formula: C14H23N5O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(N=NN(CCCC)C)C(=O)NC1=O
InChI:   InChI=1/C14H23N5O6/c1-3-4-5-18(2)17-16-8-6-19(14(24)15-12(8)23)13-11(22)10(21)9(7-20)25-13/h6,9-11,13,20-22H,3-5,7H2,1-2H3,(H,15,23,24)/b17-16+/t9-,10+,11+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.367 g/mol  logS: -0.79369  SlogP: -1.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777619  Sterimol/B1: 2.31709  Sterimol/B2: 3.86908  Sterimol/B3: 4.78494
  Sterimol/B4: 8.56122  Sterimol/L: 14.8137 
 
 Surface and Volume Properties
  Accessible surface: 623.767  Positive charged surface: 470.233  Negative charged surface: 153.534  Volume: 317.875
  Hydrophobic surface: 360.932  Hydrophilic surface: 262.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.