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NCID-ZINC05121092

 MMsINC code: MMs02443296
Type: Neutral
Formula: C11H14N5O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)(OC)=O
InChI:   InChI=1/C11H14N5O6P/c1-19-23(18)20-2-5-8(22-23)7(17)11(21-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.236 g/mol  logS: -1.792  SlogP: -1.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583881  Sterimol/B1: 2.18696  Sterimol/B2: 3.70755  Sterimol/B3: 4.71669
  Sterimol/B4: 5.12949  Sterimol/L: 16.6772 
 
 Surface and Volume Properties
  Accessible surface: 515.114  Positive charged surface: 387.241  Negative charged surface: 127.873  Volume: 266.625
  Hydrophobic surface: 251.37  Hydrophilic surface: 263.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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


MMs02443297
NCID-ZINC05121092