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NCID-ZINC05812792

 MMsINC code: MMs02501774
Type: Neutral
Formula: C15H17N5O4
SMILES:   O=C1NC(=O)N(C=C1Cc1ccccc1)COC(CN=[N+]=[N-])CO
InChI:   InChI=1/C15H17N5O4/c16-19-17-7-13(9-21)24-10-20-8-12(14(22)18-15(20)23)6-11-4-2-1-3-5-11/h1-5,8,13,21H,6-7,9-10H2,(H,18,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=38.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.332 g/mol  logS: -1.95774  SlogP: 1.31007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217817  Sterimol/B1: 2.43352  Sterimol/B2: 4.13099  Sterimol/B3: 4.61723
  Sterimol/B4: 7.37666  Sterimol/L: 13.4051 
 
 Surface and Volume Properties
  Accessible surface: 530.603  Positive charged surface: 329.586  Negative charged surface: 201.017  Volume: 295.25
  Hydrophobic surface: 306.608  Hydrophilic surface: 223.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.