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CHEMBLOCK-ZINC04625295

 MMsINC code: MMs00565069
Type: Neutral
Formula: C13H11N5O
SMILES:   O=C(NCc1[nH]c2c(n1)cccc2)c1nccnc1
InChI:   InChI=1/C13H11N5O/c19-13(11-7-14-5-6-15-11)16-8-12-17-9-3-1-2-4-10(9)18-12/h1-7H,8H2,(H,16,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=61.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.265 g/mol  logS: -1.18707  SlogP: 1.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624055  Sterimol/B1: 3.18795  Sterimol/B2: 3.68871  Sterimol/B3: 4.61368
  Sterimol/B4: 4.93177  Sterimol/L: 15.41 
 
 Surface and Volume Properties
  Accessible surface: 491.897  Positive charged surface: 335.054  Negative charged surface: 156.844  Volume: 233.625
  Hydrophobic surface: 352.932  Hydrophilic surface: 138.965
 
 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.