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NCID-ZINC05955981

 MMsINC code: MMs02513299
Type: Neutral
Formula: C16H19N5O5
SMILES:   O1C(CO)C(O)CC1N1C=C(N=NNCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C16H19N5O5/c22-9-13-12(23)6-14(26-13)21-8-11(15(24)18-16(21)25)19-20-17-7-10-4-2-1-3-5-10/h1-5,8,12-14,22-23H,6-7,9H2,(H,17,19)(H,18,24,25)/t12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.358 g/mol  logS: -1.84612  SlogP: 0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200923  Sterimol/B1: 2.50642  Sterimol/B2: 3.8497  Sterimol/B3: 6.14112
  Sterimol/B4: 8.46064  Sterimol/L: 13.6452 
 
 Surface and Volume Properties
  Accessible surface: 588.42  Positive charged surface: 370.512  Negative charged surface: 217.908  Volume: 319.25
  Hydrophobic surface: 375.507  Hydrophilic surface: 212.913
 
 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.