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PUBCHEM-ZINC05113614

 MMsINC code: MMs03201818
Type: Neutral
Formula: C6H13N3O3
SMILES:   OCCNC(=O)CC(N)C(=O)N
InChI:   InChI=1/C6H13N3O3/c7-4(6(8)12)3-5(11)9-1-2-10/h4,10H,1-3,7H2,(H2,8,12)(H,9,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=26.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.188 g/mol  logS: 0.58759  SlogP: -2.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835321  Sterimol/B1: 2.57067  Sterimol/B2: 3.5124  Sterimol/B3: 3.60037
  Sterimol/B4: 3.69314  Sterimol/L: 12.3327 
 
 Surface and Volume Properties
  Accessible surface: 381.019  Positive charged surface: 285.447  Negative charged surface: 95.5722  Volume: 160
  Hydrophobic surface: 137.143  Hydrophilic surface: 243.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03201819
PUBCHEM-ZINC05113614