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PUBCHEM-ZINC02180952

 MMsINC code: MMs02882184
Type: Neutral
Formula: C12H12N10
SMILES:   n1c(N)c(cnc1NCCNc1nc(N)c(cn1)C#N)C#N
InChI:   InChI=1/C12H12N10/c13-3-7-5-19-11(21-9(7)15)17-1-2-18-12-20-6-8(4-14)10(16)22-12/h5-6H,1-2H2,(H3,15,17,19,21)(H3,16,18,20,22)

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Potential Energy
Epot(MMFF94)=-7.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.298 g/mol  logS: -2.54748  SlogP: -0.301632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404997  Sterimol/B1: 2.37485  Sterimol/B2: 2.37547  Sterimol/B3: 2.54711
  Sterimol/B4: 5.70102  Sterimol/L: 20.0135 
 
 Surface and Volume Properties
  Accessible surface: 553.03  Positive charged surface: 398.317  Negative charged surface: 154.713  Volume: 268.25
  Hydrophobic surface: 162.099  Hydrophilic surface: 390.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.