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PUBCHEM-ZINC03872747

 MMsINC code: MMs03081454
Type: Neutral
Formula: C10H12N5O6PS
SMILES:   S=P1(OC2C(O1)C(OC2CO)n1c2N=C(NC(=O)c2nc1)N)O
InChI:   InChI=1/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5+,6+,9+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.275 g/mol  logS: -2.40308  SlogP: -1.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671022  Sterimol/B1: 2.43578  Sterimol/B2: 2.94972  Sterimol/B3: 4.1026
  Sterimol/B4: 8.21361  Sterimol/L: 12.9269 
 
 Surface and Volume Properties
  Accessible surface: 526.817  Positive charged surface: 309.374  Negative charged surface: 217.443  Volume: 265.875
  Hydrophobic surface: 136.254  Hydrophilic surface: 390.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.