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PUBCHEM-ZINC03705730

 MMsINC code: MMs03051485
Type: Neutral
Formula: C11H11N5
SMILES:   n1c(c2CCNc2nc1N)-c1cccnc1
InChI:   InChI=1/C11H11N5/c12-11-15-9(7-2-1-4-13-6-7)8-3-5-14-10(8)16-11/h1-2,4,6H,3,5H2,(H3,12,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.244 g/mol  logS: -2.03899  SlogP: 1.08877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473314  Sterimol/B1: 2.24669  Sterimol/B2: 3.24635  Sterimol/B3: 4.96108
  Sterimol/B4: 4.99774  Sterimol/L: 12.0073 
 
 Surface and Volume Properties
  Accessible surface: 413.193  Positive charged surface: 313.926  Negative charged surface: 95.4043  Volume: 201.375
  Hydrophobic surface: 229.064  Hydrophilic surface: 184.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.