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PUBCHEM-ZINC05941229

 MMsINC code: MMs03454297
Type: Neutral
Formula: C15H22N6O2
SMILES:   O1C(n2c3ncnc(N)c3nc2)C(N2CCCCC2)CC1CO
InChI:   InChI=1/C15H22N6O2/c16-13-12-14(18-8-17-13)21(9-19-12)15-11(6-10(7-22)23-15)20-4-2-1-3-5-20/h8-11,15,22H,1-7H2,(H2,16,17,18)/t10-,11+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.381 g/mol  logS: -2.22157  SlogP: 0.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136168  Sterimol/B1: 2.14208  Sterimol/B2: 4.93171  Sterimol/B3: 5.32143
  Sterimol/B4: 6.716  Sterimol/L: 13.4632 
 
 Surface and Volume Properties
  Accessible surface: 542.955  Positive charged surface: 445.144  Negative charged surface: 97.8113  Volume: 297.625
  Hydrophobic surface: 329.608  Hydrophilic surface: 213.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03454298
PUBCHEM-ZINC05941229