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CHEMBRIDGE-ZINC00468400

 MMsINC code: MMs00625806
Type: Neutral
Formula: C17H20N6O
SMILES:   O(C)c1ccc(-n2ncc3c2ncnc3N2CCN(CC2)C)cc1
InChI:   InChI=1/C17H20N6O/c1-21-7-9-22(10-8-21)16-15-11-20-23(17(15)19-12-18-16)13-3-5-14(24-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.388 g/mol  logS: -3.38861  SlogP: 1.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027636  Sterimol/B1: 2.58658  Sterimol/B2: 3.47084  Sterimol/B3: 3.54913
  Sterimol/B4: 5.49924  Sterimol/L: 19.4203 
 
 Surface and Volume Properties
  Accessible surface: 573.849  Positive charged surface: 466.225  Negative charged surface: 102.498  Volume: 310.5
  Hydrophobic surface: 487.745  Hydrophilic surface: 86.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00625807
CHEMBRIDGE-ZINC00468400