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NCID-ZINC05462296

MMsINC code: MMs02464194

Type: Ionized
Formula: C8H11N4O8P-2
SMILES:   P(OCC1OC(C(O)C1O)c1nc([nH]n1)C(=O)N)(=O)([O-])[O-]
InChI:   InChI=1/C8H13N4O8P/c9-6(15)8-10-7(11-12-8)5-4(14)3(13)2(20-5)1-19-21(16,17)18/h2-5,13-14H,1H2,(H2,9,15)(H,10,11,12)(H2,16,17,18)/p-2/t2-,3-,4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.17 g/mol  logS: 0.51282  SlogP: -5.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949518  Sterimol/B1: 3.02731  Sterimol/B2: 3.88261  Sterimol/B3: 4.70617
  Sterimol/B4: 4.92229  Sterimol/L: 15.2317 
 
 Surface and Volume Properties
  Accessible surface: 492.576  Positive charged surface: 255.006  Negative charged surface: 237.571  Volume: 232.25
  Hydrophobic surface: 101.654  Hydrophilic surface: 390.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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MMs02464193
NCID-ZINC05462296