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PUBCHEM-ZINC05941131

MMsINC code: MMs03454241

Type: Neutral
Formula: C11H13N5O3
SMILES:   OC1C(=O)C(CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,9,17,19H,1-2H2,(H2,12,13,14)/t5-,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.257 g/mol  logS: -1.43145  SlogP: -1.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106612  Sterimol/B1: 2.36901  Sterimol/B2: 2.46483  Sterimol/B3: 4.99358
  Sterimol/B4: 5.02862  Sterimol/L: 14.6313 
 
 Surface and Volume Properties
  Accessible surface: 462.007  Positive charged surface: 343.523  Negative charged surface: 118.484  Volume: 226.5
  Hydrophobic surface: 173.095  Hydrophilic surface: 288.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.