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PUBCHEM-ZINC06487337

 MMsINC code: MMs03762176
Type: Neutral
Formula: C12H18N5O4P
SMILES:   P(O)(O)(=O)COC(Cn1c2ncnc(NCC=C)c2nc1)C
InChI:   InChI=1/C12H18N5O4P/c1-3-4-13-11-10-12(15-6-14-11)17(7-16-10)5-9(2)21-8-22(18,19)20/h3,6-7,9H,1,4-5,8H2,2H3,(H,13,14,15)(H2,18,19,20)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.281 g/mol  logS: -1.47573  SlogP: 0.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116272  Sterimol/B1: 3.12462  Sterimol/B2: 4.31621  Sterimol/B3: 4.71524
  Sterimol/B4: 6.46992  Sterimol/L: 15.5263 
 
 Surface and Volume Properties
  Accessible surface: 545.704  Positive charged surface: 389.866  Negative charged surface: 155.838  Volume: 287.875
  Hydrophobic surface: 276.96  Hydrophilic surface: 268.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.