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PUBCHEM-ZINC05955002

 MMsINC code: MMs03458824
Type: Neutral
Formula: C10H12N6O2
SMILES:   O(CC1NC(=O)CC1)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.246 g/mol  logS: -2.5613  SlogP: -0.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620258  Sterimol/B1: 2.44999  Sterimol/B2: 3.03151  Sterimol/B3: 4.01629
  Sterimol/B4: 7.51802  Sterimol/L: 13.5566 
 
 Surface and Volume Properties
  Accessible surface: 459.69  Positive charged surface: 350.812  Negative charged surface: 108.877  Volume: 214.75
  Hydrophobic surface: 210.84  Hydrophilic surface: 248.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.