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PUBCHEM-ZINC06031733

 MMsINC code: MMs03504345
Type: Neutral
Formula: C10H15N3O4
SMILES:   O1C(CO)C(O)C(C)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H15N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,5-6,8-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,6-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.67849  SlogP: -0.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101416  Sterimol/B1: 1.969  Sterimol/B2: 2.37718  Sterimol/B3: 3.92238
  Sterimol/B4: 7.33501  Sterimol/L: 12.6754 
 
 Surface and Volume Properties
  Accessible surface: 433.43  Positive charged surface: 306.632  Negative charged surface: 126.798  Volume: 213.375
  Hydrophobic surface: 189.903  Hydrophilic surface: 243.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.