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NCID-ZINC01669978

 MMsINC code: MMs02306080
Type: Neutral
Formula: C8H11N5O
SMILES:   O(C(C)C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C8H11N5O/c1-4(2)14-7-5-6(11-3-10-5)12-8(9)13-7/h3-4H,1-2H3,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=8.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -2.81062  SlogP: 0.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894279  Sterimol/B1: 2.48701  Sterimol/B2: 3.62428  Sterimol/B3: 4.1657
  Sterimol/B4: 6.13956  Sterimol/L: 11.5506 
 
 Surface and Volume Properties
  Accessible surface: 403.506  Positive charged surface: 311.25  Negative charged surface: 92.2551  Volume: 177.375
  Hydrophobic surface: 192.538  Hydrophilic surface: 210.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.