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PUBCHEM-ZINC01543475

 MMsINC code: MMs02814100
Type: Neutral
Formula: C9H14N5O4P
SMILES:   P(O)(O)(=O)COC(Cn1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.216 g/mol  logS: -0.90392  SlogP: -0.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201542  Sterimol/B1: 2.66388  Sterimol/B2: 4.03763  Sterimol/B3: 4.44792
  Sterimol/B4: 6.92869  Sterimol/L: 12.2661 
 
 Surface and Volume Properties
  Accessible surface: 466.982  Positive charged surface: 326.795  Negative charged surface: 140.187  Volume: 238.125
  Hydrophobic surface: 173.363  Hydrophilic surface: 293.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.