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IBS-ZINC02100753

 MMsINC code: MMs01784969
Type: Neutral
Formula: C7H14N4O4
SMILES:   OC(=O)C(NC(=O)N)CCCNC(=O)N
InChI:   InChI=1/C7H14N4O4/c8-6(14)10-3-1-2-4(5(12)13)11-7(9)15/h4H,1-3H2,(H,12,13)(H3,8,10,14)(H3,9,11,15)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.213 g/mol  logS: -0.22948  SlogP: -1.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548297  Sterimol/B1: 2.86586  Sterimol/B2: 3.08707  Sterimol/B3: 4.59018
  Sterimol/B4: 4.85477  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 431.518  Positive charged surface: 300.941  Negative charged surface: 130.577  Volume: 192.75
  Hydrophobic surface: 97.6046  Hydrophilic surface: 333.9134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01784970
IBS-ZINC02100753