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CHEMBLOCK-ZINC04151857

 MMsINC code: MMs00544258
Type: Neutral
Formula: C13H11N5O3
SMILES:   O=C1N(C(C(=O)Nn2cnnc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C13H11N5O3/c1-8(11(19)16-17-6-14-15-7-17)18-12(20)9-4-2-3-5-10(9)13(18)21/h2-8H,1H3,(H,16,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=50.6074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.263 g/mol  logS: -2.83328  SlogP: 0.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892057  Sterimol/B1: 2.30714  Sterimol/B2: 2.32823  Sterimol/B3: 4.90189
  Sterimol/B4: 6.46994  Sterimol/L: 15.0917 
 
 Surface and Volume Properties
  Accessible surface: 482.702  Positive charged surface: 275.807  Negative charged surface: 206.895  Volume: 245
  Hydrophobic surface: 313.951  Hydrophilic surface: 168.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.