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NCID-ZINC01584078

 MMsINC code: MMs02240804
Type: Neutral
Formula: C8H17N3O3
SMILES:   OC(=O)C(N)CCCCNC(=O)CN
InChI:   InChI=1/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.242 g/mol  logS: 0.25302  SlogP: -1.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390585  Sterimol/B1: 2.57709  Sterimol/B2: 3.17862  Sterimol/B3: 3.23778
  Sterimol/B4: 3.69851  Sterimol/L: 15.6565 
 
 Surface and Volume Properties
  Accessible surface: 441.703  Positive charged surface: 330.509  Negative charged surface: 111.194  Volume: 197
  Hydrophobic surface: 180.824  Hydrophilic surface: 260.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02240805
NCID-ZINC01584078