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NCID-ZINC05374393

 MMsINC code: MMs02456960
Type: Neutral
Formula: C8H17N3O4
SMILES:   OC(C(NC(=O)C(N)C)CO)C(N)C=O
InChI:   InChI=1/C8H17N3O4/c1-4(9)8(15)11-6(3-13)7(14)5(10)2-12/h2,4-7,13-14H,3,9-10H2,1H3,(H,11,15)/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=80.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.241 g/mol  logS: 0.89949  SlogP: -3.3022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18544  Sterimol/B1: 2.20547  Sterimol/B2: 4.12028  Sterimol/B3: 4.59017
  Sterimol/B4: 4.86165  Sterimol/L: 11.6034 
 
 Surface and Volume Properties
  Accessible surface: 418.189  Positive charged surface: 312.879  Negative charged surface: 105.31  Volume: 203.375
  Hydrophobic surface: 164.209  Hydrophilic surface: 253.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02456961
NCID-ZINC05374393