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PUBCHEM-ZINC06411767

 MMsINC code: MMs03714948
Type: Neutral
Formula: C12H21N6O4P
SMILES:   P(O)(O)(=O)COCCn1c2nc(nc(NC(CC)C)c2nc1)N
InChI:   InChI=1/C12H21N6O4P/c1-3-8(2)15-10-9-11(17-12(13)16-10)18(6-14-9)4-5-22-7-23(19,20)21/h6,8H,3-5,7H2,1-2H3,(H2,19,20,21)(H3,13,15,16,17)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.80955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.312 g/mol  logS: -1.8311  SlogP: -0.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081619  Sterimol/B1: 2.72786  Sterimol/B2: 2.93817  Sterimol/B3: 5.26924
  Sterimol/B4: 6.75651  Sterimol/L: 17.0908 
 
 Surface and Volume Properties
  Accessible surface: 609.08  Positive charged surface: 449.341  Negative charged surface: 159.739  Volume: 303.5
  Hydrophobic surface: 297.721  Hydrophilic surface: 311.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.