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NCID-ZINC05956002

 MMsINC code: MMs02513308
Type: Neutral
Formula: C18H23N5O5
SMILES:   O1C(CO)C(O)CC1N1C=C(N=NNCCCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C18H23N5O5/c24-11-15-14(25)9-16(28-15)23-10-13(17(26)20-18(23)27)21-22-19-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10,14-16,24-25H,4,7-9,11H2,(H,19,21)(H,20,26,27)/t14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=77.8866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.412 g/mol  logS: -2.10936  SlogP: 0.43737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243334  Sterimol/B1: 2.80435  Sterimol/B2: 4.33828  Sterimol/B3: 6.50962
  Sterimol/B4: 6.90428  Sterimol/L: 13.598 
 
 Surface and Volume Properties
  Accessible surface: 615.941  Positive charged surface: 377.561  Negative charged surface: 238.38  Volume: 350.875
  Hydrophobic surface: 398.391  Hydrophilic surface: 217.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.