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PUBCHEM-ZINC06437013

 MMsINC code: MMs03727355
Type: Neutral
Formula: C12H21N6O4P
SMILES:   P(O)(O)(=O)COCCn1c2ncnc(NCCN(C)C)c2nc1
InChI:   InChI=1/C12H21N6O4P/c1-17(2)4-3-13-11-10-12(15-7-14-11)18(8-16-10)5-6-22-9-23(19,20)21/h7-8H,3-6,9H2,1-2H3,(H,13,14,15)(H2,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.312 g/mol  logS: -0.55018  SlogP: -0.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424953  Sterimol/B1: 3.56739  Sterimol/B2: 3.9917  Sterimol/B3: 4.02836
  Sterimol/B4: 4.71491  Sterimol/L: 19.2327 
 
 Surface and Volume Properties
  Accessible surface: 616.007  Positive charged surface: 501.18  Negative charged surface: 114.826  Volume: 304.375
  Hydrophobic surface: 371.963  Hydrophilic surface: 244.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03727356
PUBCHEM-ZINC06437013