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NCID-ZINC01708444

 MMsINC code: MMs02336250
Type: Neutral
Formula: C7H13N3O4
SMILES:   O(C(=O)CNC(=O)CNC(=O)CN)C
InChI:   InChI=1/C7H13N3O4/c1-14-7(13)4-10-6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,10,12)

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Potential Energy
Epot(MMFF94)=49.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.198 g/mol  logS: -0.03521  SlogP: -2.6495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147443  Sterimol/B1: 2.42438  Sterimol/B2: 2.49542  Sterimol/B3: 3.0962
  Sterimol/B4: 3.57138  Sterimol/L: 16.6421 
 
 Surface and Volume Properties
  Accessible surface: 434.601  Positive charged surface: 336.091  Negative charged surface: 98.5105  Volume: 183.25
  Hydrophobic surface: 210.777  Hydrophilic surface: 223.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02336251
NCID-ZINC01708444