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PUBCHEM-ZINC06578338

 MMsINC code: MMs03805983
Type: Neutral
Formula: C17H17N5O4
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1C=C(\C=C\c2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H17N5O4/c18-21-20-13-8-15(26-14(13)10-23)22-9-12(16(24)19-17(22)25)7-6-11-4-2-1-3-5-11/h1-7,9,13-15,23H,8,10H2,(H,19,24,25)/b7-6+/t13-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=75.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.354 g/mol  logS: -3.24138  SlogP: 1.9217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632298  Sterimol/B1: 3.28615  Sterimol/B2: 4.31569  Sterimol/B3: 5.31347
  Sterimol/B4: 5.68885  Sterimol/L: 18.0694 
 
 Surface and Volume Properties
  Accessible surface: 607.206  Positive charged surface: 326.779  Negative charged surface: 280.427  Volume: 317.125
  Hydrophobic surface: 367.615  Hydrophilic surface: 239.591
 
 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.