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NCID-ZINC05012607

 MMsINC code: MMs02428095
Type: Neutral
Formula: C6H11N5O
SMILES:   O=C1NC(=NC(N)=C1N)N(C)C
InChI:   InChI=1/C6H11N5O/c1-11(2)6-9-4(8)3(7)5(12)10-6/h7H2,1-2H3,(H3,8,9,10,12)

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Potential Energy
Epot(MMFF94)=13.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.188 g/mol  logS: -0.20486  SlogP: -1.8797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217053  Sterimol/B1: 2.37528  Sterimol/B2: 2.51489  Sterimol/B3: 2.59846
  Sterimol/B4: 5.97166  Sterimol/L: 10.7028 
 
 Surface and Volume Properties
  Accessible surface: 349.202  Positive charged surface: 290.932  Negative charged surface: 58.2705  Volume: 155.375
  Hydrophobic surface: 155.673  Hydrophilic surface: 193.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.