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PUBCHEM-ZINC06584978

 MMsINC code: MMs03809604
Type: Neutral
Formula: C9H12N5O5P
SMILES:   P(O)(O)(=O)COCCN1C(=O)c2nccnc2N=C1N
InChI:   InChI=1/C9H12N5O5P/c10-9-13-7-6(11-1-2-12-7)8(15)14(9)3-4-19-5-20(16,17)18/h1-2H,3-5H2,(H2,10,12,13)(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.199 g/mol  logS: 0.84081  SlogP: -2.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200741  Sterimol/B1: 3.35596  Sterimol/B2: 3.83299  Sterimol/B3: 4.87496
  Sterimol/B4: 5.6245  Sterimol/L: 12.7053 
 
 Surface and Volume Properties
  Accessible surface: 467.016  Positive charged surface: 332.643  Negative charged surface: 134.373  Volume: 236.5
  Hydrophobic surface: 203.559  Hydrophilic surface: 263.457
 
 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: no related molecules available.