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PUBCHEM-ZINC05157469

 MMsINC code: MMs03213928
Type: Neutral
Formula: C10H13N3O4
SMILES:   O1C(CO)C(O)C(=C)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H13N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)/t6-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -0.78077  SlogP: -1.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158908  Sterimol/B1: 2.10866  Sterimol/B2: 3.4295  Sterimol/B3: 4.07626
  Sterimol/B4: 6.83206  Sterimol/L: 12.5353 
 
 Surface and Volume Properties
  Accessible surface: 429.088  Positive charged surface: 294.148  Negative charged surface: 134.94  Volume: 210.75
  Hydrophobic surface: 186.337  Hydrophilic surface: 242.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.