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NCID-ZINC05395602

 MMsINC code: MMs02458899
Type: Neutral
Formula: C15H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N3CCCCC3)c2nc1)N
InChI:   InChI=1/C15H22N6O4/c16-15-18-12(20-4-2-1-3-5-20)9-13(19-15)21(7-17-9)14-11(24)10(23)8(6-22)25-14/h7-8,10-11,14,22-24H,1-6H2,(H2,16,18,19)/t8-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.379 g/mol  logS: -2.24598  SlogP: -0.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623766  Sterimol/B1: 3.22457  Sterimol/B2: 3.36376  Sterimol/B3: 4.70733
  Sterimol/B4: 7.14559  Sterimol/L: 16.3867 
 
 Surface and Volume Properties
  Accessible surface: 587.228  Positive charged surface: 487.772  Negative charged surface: 99.4564  Volume: 311.25
  Hydrophobic surface: 332.363  Hydrophilic surface: 254.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02458900
NCID-ZINC05395602