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PUBCHEM-ZINC06415990

 MMsINC code: MMs03717068
Type: Neutral
Formula: C10H17N3O4
SMILES:   OC(=O)CNC(=O)C1N(CCC1)C(=O)C(N)C
InChI:   InChI=1/C10H17N3O4/c1-6(11)10(17)13-4-2-3-7(13)9(16)12-5-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)(H,14,15)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -0.39648  SlogP: -1.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680112  Sterimol/B1: 2.46149  Sterimol/B2: 4.03499  Sterimol/B3: 4.19643
  Sterimol/B4: 5.40954  Sterimol/L: 14.7908 
 
 Surface and Volume Properties
  Accessible surface: 465.545  Positive charged surface: 328.979  Negative charged surface: 136.566  Volume: 224.375
  Hydrophobic surface: 227.76  Hydrophilic surface: 237.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.