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NCID-ZINC04983381

 MMsINC code: MMs02423732
Type: Neutral
Formula: C9H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc(C(N)=N)c1N
InChI:   InChI=1/C9H15N5O4/c10-7(11)3-1-13-14(8(3)12)9-6(17)5(16)4(2-15)18-9/h1,4-6,9,15-17H,2,12H2,(H3,10,11)/t4-,5+,6+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: 0.23546  SlogP: -2.54363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086741  Sterimol/B1: 3.30142  Sterimol/B2: 3.39771  Sterimol/B3: 3.73027
  Sterimol/B4: 4.86144  Sterimol/L: 12.854 
 
 Surface and Volume Properties
  Accessible surface: 445.634  Positive charged surface: 327.413  Negative charged surface: 118.221  Volume: 219.75
  Hydrophobic surface: 141.447  Hydrophilic surface: 304.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02423733
NCID-ZINC04983381