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PUBCHEM-ZINC05835367

 MMsINC code: MMs03407732
Type: Neutral
Formula: C11H18N5O4P
SMILES:   P(OC(C)C)(O)(=O)COCCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H18N5O4P/c1-8(2)20-21(17,18)7-19-4-3-16-6-15-9-10(12)13-5-14-11(9)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.27 g/mol  logS: -1.57631  SlogP: 0.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781821  Sterimol/B1: 4.11857  Sterimol/B2: 4.12175  Sterimol/B3: 4.33537
  Sterimol/B4: 4.67735  Sterimol/L: 16.8547 
 
 Surface and Volume Properties
  Accessible surface: 566.343  Positive charged surface: 419.688  Negative charged surface: 146.655  Volume: 276.5
  Hydrophobic surface: 288.098  Hydrophilic surface: 278.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.