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PUBCHEM-ZINC01761448

 MMsINC code: MMs02820170
Type: Neutral
Formula: C10H14N6O2
SMILES:   OC(=O)CCCCCn1nnc2c1ncnc2N
InChI:   InChI=1/C10H14N6O2/c11-9-8-10(13-6-12-9)16(15-14-8)5-3-1-2-4-7(17)18/h6H,1-5H2,(H,17,18)(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: -1.23324  SlogP: 0.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580206  Sterimol/B1: 2.49083  Sterimol/B2: 2.68039  Sterimol/B3: 4.33297
  Sterimol/B4: 6.05219  Sterimol/L: 16.7009 
 
 Surface and Volume Properties
  Accessible surface: 480.137  Positive charged surface: 336.687  Negative charged surface: 143.45  Volume: 225.875
  Hydrophobic surface: 192.884  Hydrophilic surface: 287.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02820171
PUBCHEM-ZINC01761448