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PUBCHEM-ZINC01578386

 MMsINC code: MMs02815129
Type: Neutral
Formula: C9H13N4O5P
SMILES:   P(OCC(O)Cn1c2ncnc(N)c2cc1)(O)(O)=O
InChI:   InChI=1/C9H13N4O5P/c10-8-7-1-2-13(9(7)12-5-11-8)3-6(14)4-18-19(15,16)17/h1-2,5-6,14H,3-4H2,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-41.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.2 g/mol  logS: -1.12335  SlogP: -1.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536767  Sterimol/B1: 2.72755  Sterimol/B2: 3.23129  Sterimol/B3: 3.56851
  Sterimol/B4: 6.60624  Sterimol/L: 15.3697 
 
 Surface and Volume Properties
  Accessible surface: 491.404  Positive charged surface: 311.942  Negative charged surface: 174.449  Volume: 231.5
  Hydrophobic surface: 159.974  Hydrophilic surface: 331.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02815130
PUBCHEM-ZINC01578386