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PUBCHEM-ZINC04822419

MMsINC code: MMs03175183

Type: Ionized
Formula: C11H14N5O4-
SMILES:   O1C(CCO)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H14N5O4/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(20-11)1-2-17/h3-5,7-8,11,17-18H,1-2H2,(H2,12,13,14)/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.264 g/mol  logS: -1.23597  SlogP: -1.0562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14662  Sterimol/B1: 2.49239  Sterimol/B2: 3.7031  Sterimol/B3: 5.6995
  Sterimol/B4: 6.01357  Sterimol/L: 13.8816 
 
 Surface and Volume Properties
  Accessible surface: 478.512  Positive charged surface: 342.426  Negative charged surface: 136.086  Volume: 239.625
  Hydrophobic surface: 201.59  Hydrophilic surface: 276.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03175182
PUBCHEM-ZINC04822419