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OAKWOOD-ZINC04298913

 MMsINC code: MMs02552498
Type: Neutral
Formula: C7H11N3O2
SMILES:   O(C(=O)Cn1nc(cc1N)C)C
InChI:   InChI=1/C7H11N3O2/c1-5-3-6(8)10(9-5)4-7(11)12-2/h3H,4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.46863  SlogP: 0.21312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921164  Sterimol/B1: 2.52998  Sterimol/B2: 2.70263  Sterimol/B3: 3.73769
  Sterimol/B4: 5.8471  Sterimol/L: 12.4354 
 
 Surface and Volume Properties
  Accessible surface: 376.695  Positive charged surface: 270.608  Negative charged surface: 106.086  Volume: 162
  Hydrophobic surface: 269.538  Hydrophilic surface: 107.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.