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PUBCHEM-ZINC04830792

 MMsINC code: MMs03176821
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CO)C(CCO)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H17N5O4/c13-10-8-11(15-4-14-10)17(5-16-8)12-9(20)6(1-2-18)7(3-19)21-12/h4-7,9,12,18-20H,1-3H2,(H2,13,14,15)/t6-,7+,9+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.24078  SlogP: -1.2468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161652  Sterimol/B1: 2.42702  Sterimol/B2: 4.49246  Sterimol/B3: 5.40663
  Sterimol/B4: 5.58153  Sterimol/L: 13.5765 
 
 Surface and Volume Properties
  Accessible surface: 497.358  Positive charged surface: 388.337  Negative charged surface: 109.022  Volume: 259.875
  Hydrophobic surface: 198.159  Hydrophilic surface: 299.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.