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PUBCHEM-ZINC06585354

 MMsINC code: MMs03809778
Type: Neutral
Formula: C13H17N5O3
SMILES:   O=C1NC(=Nc2n(cnc12)C1CC(CO)C(C=C1)CO)N
InChI:   InChI=1/C13H17N5O3/c14-13-16-11-10(12(21)17-13)15-6-18(11)9-2-1-7(4-19)8(3-9)5-20/h1-2,6-9,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.311 g/mol  logS: -1.38523  SlogP: -0.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111416  Sterimol/B1: 2.18164  Sterimol/B2: 2.55228  Sterimol/B3: 4.79756
  Sterimol/B4: 6.49241  Sterimol/L: 13.5137 
 
 Surface and Volume Properties
  Accessible surface: 497.713  Positive charged surface: 360.732  Negative charged surface: 136.981  Volume: 258.125
  Hydrophobic surface: 195.942  Hydrophilic surface: 301.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.