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CHEMBLOCK-ZINC00088452

 MMsINC code: MMs00495784
Type: Neutral
Formula: C10H11N5O2
SMILES:   O(C)c1ccc(-n2nc(C(=O)N)c(n2)N)cc1
InChI:   InChI=1/C10H11N5O2/c1-17-7-4-2-6(3-5-7)15-13-8(10(12)16)9(11)14-15/h2-5H,1H3,(H2,11,14)(H2,12,16)

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Potential Energy
Epot(MMFF94)=49.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.231 g/mol  logS: -1.54661  SlogP: -0.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00442678  Sterimol/B1: 2.37447  Sterimol/B2: 2.37592  Sterimol/B3: 3.72287
  Sterimol/B4: 4.9447  Sterimol/L: 14.7959 
 
 Surface and Volume Properties
  Accessible surface: 444.536  Positive charged surface: 294.738  Negative charged surface: 149.798  Volume: 208.375
  Hydrophobic surface: 226.879  Hydrophilic surface: 217.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.