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CHEMBLOCK-ZINC06658083

 MMsINC code: MMs00581538
Type: Neutral
Formula: C12H13N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nn(nn1)CC#N
InChI:   InChI=1/C12H13N5O3/c1-18-9-6-8(7-10(19-2)11(9)20-3)12-14-16-17(15-12)5-4-13/h6-7H,5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.268 g/mol  logS: -2.44364  SlogP: 1.15588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428961  Sterimol/B1: 2.16336  Sterimol/B2: 2.98998  Sterimol/B3: 3.39923
  Sterimol/B4: 9.43233  Sterimol/L: 15.1986 
 
 Surface and Volume Properties
  Accessible surface: 523.362  Positive charged surface: 379.594  Negative charged surface: 143.768  Volume: 248.25
  Hydrophobic surface: 342.057  Hydrophilic surface: 181.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.