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NCID-ZINC05105287

 MMsINC code: MMs02441609
Type: Ionized
Formula: C9H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc(C(=O)N)c1N
InChI:   InChI=1/C9H13N4O5/c10-7-3(8(11)17)1-12-13(7)9-6(16)5(15)4(2-14)18-9/h1,4-6,9,14-15H,2,10H2,(H2,11,17)/q-1/t4-,5+,6-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.226 g/mol  logS: 0.3647  SlogP: -2.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877997  Sterimol/B1: 2.61325  Sterimol/B2: 3.34528  Sterimol/B3: 3.39265
  Sterimol/B4: 6.09148  Sterimol/L: 12.8873 
 
 Surface and Volume Properties
  Accessible surface: 429.521  Positive charged surface: 284.814  Negative charged surface: 144.706  Volume: 210
  Hydrophobic surface: 163.395  Hydrophilic surface: 266.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02441608
NCID-ZINC05105287