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NCID-ZINC05606798

 MMsINC code: MMs02479824
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1C(C2OC(OC2C1N1C=CC(=NC1=O)N)(C)C)CO
InChI:   InChI=1/C12H17N3O5/c1-12(2)19-8-6(5-16)18-10(9(8)20-12)15-4-3-7(13)14-11(15)17/h3-4,6,8-10,16H,5H2,1-2H3,(H2,13,14,17)/t6-,8+,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -1.62199  SlogP: -0.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158309  Sterimol/B1: 2.34182  Sterimol/B2: 2.36632  Sterimol/B3: 5.11801
  Sterimol/B4: 8.06591  Sterimol/L: 12.089 
 
 Surface and Volume Properties
  Accessible surface: 472.857  Positive charged surface: 318.301  Negative charged surface: 154.556  Volume: 247.75
  Hydrophobic surface: 226.826  Hydrophilic surface: 246.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.