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PUBCHEM-ZINC06294367

 MMsINC code: MMs03662527
Type: Neutral
Formula: C17H23N5
SMILES:   [nH]1nc2nc3c(cccc3)c(NCCN(CC)CC)c2c1C
InChI:   InChI=1/C17H23N5/c1-4-22(5-2)11-10-18-16-13-8-6-7-9-14(13)19-17-15(16)12(3)20-21-17/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.406 g/mol  logS: -4.15536  SlogP: 3.17322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108622  Sterimol/B1: 2.41267  Sterimol/B2: 4.67964  Sterimol/B3: 4.86098
  Sterimol/B4: 6.64313  Sterimol/L: 14.1367 
 
 Surface and Volume Properties
  Accessible surface: 556.03  Positive charged surface: 367.556  Negative charged surface: 178.678  Volume: 306.375
  Hydrophobic surface: 393.183  Hydrophilic surface: 162.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03662528
PUBCHEM-ZINC06294367