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PUBCHEM-ZINC05941098

 MMsINC code: MMs03454220
Type: Neutral
Formula: C11H15N5O3
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)CC1CO
InChI:   InChI=1/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6+,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -1.21741  SlogP: -1.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124565  Sterimol/B1: 2.3071  Sterimol/B2: 2.73811  Sterimol/B3: 4.54262
  Sterimol/B4: 5.63095  Sterimol/L: 14.6661 
 
 Surface and Volume Properties
  Accessible surface: 461.099  Positive charged surface: 372.713  Negative charged surface: 88.3852  Volume: 233.5
  Hydrophobic surface: 187.386  Hydrophilic surface: 273.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.