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NCID-ZINC04918782

 MMsINC code: MMs02416176
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(O)C(O)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H15N3O5/c11-7-1-2-13(10(17)12-7)8-3-5(15)9(16)6(4-14)18-8/h1-2,5-6,8-9,14-16H,3-4H2,(H2,11,12,17)/t5-,6+,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.27418  SlogP: -1.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963058  Sterimol/B1: 3.32892  Sterimol/B2: 3.5318  Sterimol/B3: 3.88593
  Sterimol/B4: 5.57379  Sterimol/L: 12.7631 
 
 Surface and Volume Properties
  Accessible surface: 441.803  Positive charged surface: 314.872  Negative charged surface: 126.93  Volume: 218.125
  Hydrophobic surface: 182.226  Hydrophilic surface: 259.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.