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CHEMBLOCK-ZINC01437196

 MMsINC code: MMs00525359
Type: Neutral
Formula: C6H11N5O2
SMILES:   O=C1N(C2N(N)C(=O)NC2N1C)C
InChI:   InChI=1/C6H11N5O2/c1-9-3-4(10(2)6(9)13)11(7)5(12)8-3/h3-4H,7H2,1-2H3,(H,8,12)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=17.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.187 g/mol  logS: 0.55479  SlogP: -1.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152727  Sterimol/B1: 2.45919  Sterimol/B2: 3.69469  Sterimol/B3: 4.18074
  Sterimol/B4: 5.13305  Sterimol/L: 9.7677 
 
 Surface and Volume Properties
  Accessible surface: 350.026  Positive charged surface: 272.026  Negative charged surface: 78  Volume: 159.75
  Hydrophobic surface: 180.122  Hydrophilic surface: 169.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.