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NCID-ZINC05955992

 MMsINC code: MMs02513305
Type: Neutral
Formula: C17H21N5O5
SMILES:   O1C(CO)C(O)CC1N1C=C(N=NNCCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H21N5O5/c23-10-14-13(24)8-15(27-14)22-9-12(16(25)19-17(22)26)20-21-18-7-6-11-4-2-1-3-5-11/h1-5,9,13-15,23-24H,6-8,10H2,(H,18,20)(H,19,25,26)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=70.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.385 g/mol  logS: -1.90759  SlogP: 0.04727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738382  Sterimol/B1: 3.014  Sterimol/B2: 4.31623  Sterimol/B3: 4.89638
  Sterimol/B4: 8.00668  Sterimol/L: 17.1799 
 
 Surface and Volume Properties
  Accessible surface: 649.34  Positive charged surface: 404.185  Negative charged surface: 245.155  Volume: 335.75
  Hydrophobic surface: 429.214  Hydrophilic surface: 220.126
 
 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.