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NCID-ZINC01633697

 MMsINC code: MMs02277879
Type: Neutral
Formula: C14H16N5O5P
SMILES:   P(O)(O)(=O)C(OCCn1c2N=C(NC(=O)c2nc1)N)c1ccccc1
InChI:   InChI=1/C14H16N5O5P/c15-14-17-11-10(12(20)18-14)16-8-19(11)6-7-24-13(25(21,22)23)9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,21,22,23)(H3,15,17,18,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.286 g/mol  logS: -2.22282  SlogP: -0.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081189  Sterimol/B1: 3.42058  Sterimol/B2: 4.63097  Sterimol/B3: 4.90656
  Sterimol/B4: 5.38516  Sterimol/L: 16.94 
 
 Surface and Volume Properties
  Accessible surface: 587.448  Positive charged surface: 368.339  Negative charged surface: 219.109  Volume: 302.875
  Hydrophobic surface: 295.786  Hydrophilic surface: 291.662
 
 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: no related molecules available.