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PUBCHEM-ZINC00874390

 MMsINC code: MMs02740486
Type: Neutral
Formula: C9H13N3O3
SMILES:   OC(=O)CCC(=O)Nc1nc(n(c1)C)C
InChI:   InChI=1/C9H13N3O3/c1-6-10-7(5-12(6)2)11-8(13)3-4-9(14)15/h5H,3-4H2,1-2H3,(H,11,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=4.53493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -0.14843  SlogP: 0.89102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162638  Sterimol/B1: 2.38119  Sterimol/B2: 2.44374  Sterimol/B3: 2.51203
  Sterimol/B4: 5.26883  Sterimol/L: 15.0578 
 
 Surface and Volume Properties
  Accessible surface: 437.287  Positive charged surface: 308.606  Negative charged surface: 128.681  Volume: 196
  Hydrophobic surface: 244.943  Hydrophilic surface: 192.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02740487
PUBCHEM-ZINC00874390