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NCID-ZINC05492779

 MMsINC code: MMs02466219
Type: Neutral
Formula: C11H17N7O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N(N)C)N
InChI:   InChI=1/C11H17N7O5/c1-17(13)11-14-4-7(15-10(12)16-8(4)22)18(11)9-6(21)5(20)3(2-19)23-9/h3,5-6,9,19-21H,2,13H2,1H3,(H3,12,15,16,22)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.301 g/mol  logS: -1.04379  SlogP: -3.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153536  Sterimol/B1: 3.27498  Sterimol/B2: 3.63978  Sterimol/B3: 4.53818
  Sterimol/B4: 7.87659  Sterimol/L: 12.3695 
 
 Surface and Volume Properties
  Accessible surface: 511.685  Positive charged surface: 400.369  Negative charged surface: 111.316  Volume: 269.125
  Hydrophobic surface: 173.15  Hydrophilic surface: 338.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.