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CHEMBLOCK-ZINC04785039

 MMsINC code: MMs00580103
Type: Neutral
Formula: C10H11N5O
SMILES:   O=C(Nc1nc([nH]n1)-c1cccnc1)CC
InChI:   InChI=1/C10H11N5O/c1-2-8(16)12-10-13-9(14-15-10)7-4-3-5-11-6-7/h3-6H,2H2,1H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=27.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -2.42386  SlogP: 1.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737858  Sterimol/B1: 2.37578  Sterimol/B2: 2.377  Sterimol/B3: 3.53088
  Sterimol/B4: 3.97842  Sterimol/L: 16.1394 
 
 Surface and Volume Properties
  Accessible surface: 438.613  Positive charged surface: 311.947  Negative charged surface: 126.666  Volume: 202.5
  Hydrophobic surface: 280.935  Hydrophilic surface: 157.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.