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PUBCHEM-ZINC03826694

 MMsINC code: MMs03077334
Type: Neutral
Formula: C12H15N5O3
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1CCO
InChI:   InChI=1/C12H15N5O3/c13-11-8-12(15-4-14-11)17(5-16-8)7-3-6(1-2-18)9(19)10(7)20/h3-5,7,9-10,18-20H,1-2H2,(H2,13,14,15)/t7-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -1.33664  SlogP: -0.9107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114074  Sterimol/B1: 2.47337  Sterimol/B2: 4.07257  Sterimol/B3: 4.47135
  Sterimol/B4: 5.77914  Sterimol/L: 15.3789 
 
 Surface and Volume Properties
  Accessible surface: 489.549  Positive charged surface: 372.92  Negative charged surface: 116.629  Volume: 247
  Hydrophobic surface: 192.189  Hydrophilic surface: 297.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.