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NCID-ZINC04771880

 MMsINC code: MMs02402896
Type: Neutral
Formula: C10H12N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c2c1N=CNC2=O
InChI:   InChI=1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: -0.48703  SlogP: -1.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130223  Sterimol/B1: 2.3865  Sterimol/B2: 3.01399  Sterimol/B3: 5.1244
  Sterimol/B4: 5.41258  Sterimol/L: 13.3696 
 
 Surface and Volume Properties
  Accessible surface: 447.188  Positive charged surface: 329.176  Negative charged surface: 118.012  Volume: 216.125
  Hydrophobic surface: 137.121  Hydrophilic surface: 310.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.