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NCID-ZINC01649515

 MMsINC code: MMs02289498
Type: Neutral
Formula: C11H16N4O7
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C11H16N4O7/c1-4(17)13-7-9(20)8(19)5(3-16)22-10(7)15-11(21)14-6(18)2-12-15/h2,5,7-10,16,19-20H,3H2,1H3,(H,13,17)(H,14,18,21)/t5-,7+,8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.27 g/mol  logS: -0.01825  SlogP: -3.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203535  Sterimol/B1: 3.02937  Sterimol/B2: 4.13961  Sterimol/B3: 4.75896
  Sterimol/B4: 6.53019  Sterimol/L: 13.7387 
 
 Surface and Volume Properties
  Accessible surface: 482.514  Positive charged surface: 337.876  Negative charged surface: 144.638  Volume: 253.75
  Hydrophobic surface: 194.397  Hydrophilic surface: 288.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.