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PUBCHEM-ZINC06188069

 MMsINC code: MMs03589303
Type: Neutral
Formula: C10H13N5O4
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)NCC(OC)=O)C
InChI:   InChI=1/C10H13N5O4/c1-14-7-6(8(17)15(2)10(14)18)12-9(13-7)11-4-5(16)19-3/h4H2,1-3H3,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.21592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -1.60069  SlogP: -0.3636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122968  Sterimol/B1: 1.98127  Sterimol/B2: 2.37691  Sterimol/B3: 2.5131
  Sterimol/B4: 7.12591  Sterimol/L: 15.873 
 
 Surface and Volume Properties
  Accessible surface: 479.021  Positive charged surface: 375.507  Negative charged surface: 103.515  Volume: 227.5
  Hydrophobic surface: 278.397  Hydrophilic surface: 200.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.