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NCID-ZINC01597991

 MMsINC code: MMs02251712
Type: Neutral
Formula: C17H21N7O2
SMILES:   OC(=O)C(Nc1nc(nc2n(nnc12)CCCC)N)Cc1ccccc1
InChI:   InChI=1/C17H21N7O2/c1-2-3-9-24-15-13(22-23-24)14(20-17(18)21-15)19-12(16(25)26)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,25,26)(H3,18,19,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.402 g/mol  logS: -4.01778  SlogP: 1.97777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945977  Sterimol/B1: 3.11158  Sterimol/B2: 5.23077  Sterimol/B3: 5.60137
  Sterimol/B4: 5.67447  Sterimol/L: 17.305 
 
 Surface and Volume Properties
  Accessible surface: 637.058  Positive charged surface: 414.494  Negative charged surface: 222.563  Volume: 334.875
  Hydrophobic surface: 375.061  Hydrophilic surface: 261.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02251713
NCID-ZINC01597991