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NCID-ZINC01683506

 MMsINC code: MMs02317122
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)=-34.3179 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: 0.228351  Sterimol/B1: 2.43364  Sterimol/B2: 3.60725  Sterimol/B3: 4.15952
  Sterimol/B4: 6.04965  Sterimol/L: 10.9261 
 
 Surface and Volume Properties
  Accessible surface: 374.928  Positive charged surface: 262.49  Negative charged surface: 112.438  Volume: 168.125
  Hydrophobic surface: 102.77  Hydrophilic surface: 272.158
 
 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.