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NCID-ZINC01683505

 MMsINC code: MMs02317121
Type: Neutral
Formula: C6H11N5O3
SMILES:   O=C1N(C)C(=O)NC(NC(=O)N)C1N
InChI:   InChI=1/C6H11N5O3/c1-11-4(12)2(7)3(9-5(8)13)10-6(11)14/h2-3H,7H2,1H3,(H,10,14)(H3,8,9,13)/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=-33.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.186 g/mol  logS: 0.27364  SlogP: -2.5103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250707  Sterimol/B1: 2.46652  Sterimol/B2: 3.43531  Sterimol/B3: 4.26152
  Sterimol/B4: 5.06187  Sterimol/L: 11.1777 
 
 Surface and Volume Properties
  Accessible surface: 372.16  Positive charged surface: 264.294  Negative charged surface: 107.867  Volume: 166.25
  Hydrophobic surface: 107.595  Hydrophilic surface: 264.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.