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NCID-ZINC04880522

 MMsINC code: MMs02412150
Type: Neutral
Formula: C9H11N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1N=CNC2=O
InChI:   InChI=1/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-17H,1H2,(H,10,11,18)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.217 g/mol  logS: 0.03319  SlogP: -2.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117327  Sterimol/B1: 2.4551  Sterimol/B2: 3.97614  Sterimol/B3: 4.11531
  Sterimol/B4: 5.26619  Sterimol/L: 13.3343 
 
 Surface and Volume Properties
  Accessible surface: 439.633  Positive charged surface: 294.67  Negative charged surface: 144.963  Volume: 212.875
  Hydrophobic surface: 144.116  Hydrophilic surface: 295.517
 
 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


MMs02412151
NCID-ZINC04880522