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NCID-ZINC05812796

 MMsINC code: MMs02501777
Type: Neutral
Formula: C16H17N5O4
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1C=C(Cc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C16H17N5O4/c17-20-19-12-7-14(25-13(12)9-22)21-8-11(15(23)18-16(21)24)6-10-4-2-1-3-5-10/h1-5,8,12-14,22H,6-7,9H2,(H,18,23,24)/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=52.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -2.48358  SlogP: 1.45097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196291  Sterimol/B1: 2.85783  Sterimol/B2: 3.41927  Sterimol/B3: 5.4137
  Sterimol/B4: 7.56799  Sterimol/L: 14.0405 
 
 Surface and Volume Properties
  Accessible surface: 550.938  Positive charged surface: 316.909  Negative charged surface: 234.029  Volume: 301.5
  Hydrophobic surface: 311.657  Hydrophilic surface: 239.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.