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NCID-ZINC05955596

 MMsINC code: MMs02513155
Type: Neutral
Formula: C11H12N4O6
SMILES:   O1C(CO)C(O)C(O)C1N1c2nccnc2C(=O)NC1=O
InChI:   InChI=1/C11H12N4O6/c16-3-4-6(17)7(18)10(21-4)15-8-5(12-1-2-13-8)9(19)14-11(15)20/h1-2,4,6-7,10,16-18H,3H2,(H,14,19,20)/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.239 g/mol  logS: 0.6556  SlogP: -2.4146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101568  Sterimol/B1: 2.42964  Sterimol/B2: 3.22553  Sterimol/B3: 3.59818
  Sterimol/B4: 7.474  Sterimol/L: 11.5854 
 
 Surface and Volume Properties
  Accessible surface: 438.271  Positive charged surface: 321.01  Negative charged surface: 117.262  Volume: 233.875
  Hydrophobic surface: 168.658  Hydrophilic surface: 269.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.