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OAKWOOD-ZINC02599514

 MMsINC code: MMs02547273
Type: Neutral
Formula: C7H13N3O3
SMILES:   OC(=O)CN1CCN(CC1)C(=O)N
InChI:   InChI=1/C7H13N3O3/c8-7(13)10-3-1-9(2-4-10)5-6(11)12/h1-5H2,(H2,8,13)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.199 g/mol  logS: 0.3531  SlogP: -1.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080442  Sterimol/B1: 2.39484  Sterimol/B2: 2.8013  Sterimol/B3: 3.30111
  Sterimol/B4: 4.95902  Sterimol/L: 12.2332 
 
 Surface and Volume Properties
  Accessible surface: 367.952  Positive charged surface: 280.374  Negative charged surface: 87.5781  Volume: 166.375
  Hydrophobic surface: 169.818  Hydrophilic surface: 198.134
 
 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: no related molecules available.