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PUBCHEM-ZINC03647840

 MMsINC code: MMs03033314
Type: Ionized
Formula: C6H10N3O3-
SMILES:   O1CC1CN(CC(=O)[O-])C(N)=N
InChI:   InChI=1/C6H11N3O3/c7-6(8)9(2-5(10)11)1-4-3-12-4/h4H,1-3H2,(H3,7,8)(H,10,11)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-16.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.164 g/mol  logS: -0.35286  SlogP: -2.66943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102604  Sterimol/B1: 2.93985  Sterimol/B2: 3.10144  Sterimol/B3: 4.44587
  Sterimol/B4: 4.69077  Sterimol/L: 10.64 
 
 Surface and Volume Properties
  Accessible surface: 351.828  Positive charged surface: 205.148  Negative charged surface: 146.679  Volume: 153.375
  Hydrophobic surface: 148.468  Hydrophilic surface: 203.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03033313
PUBCHEM-ZINC03647840