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PUBCHEM-ZINC06585372

 MMsINC code: MMs03809794
Type: Neutral
Formula: C10H11N5O4
SMILES:   O1C(C2OC2C1n1c2N=C(NC(=O)c2nc1)N)CO
InChI:   InChI=1/C10H11N5O4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(19-6)3(1-16)18-9/h2-3,5-6,9,16H,1H2,(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.229 g/mol  logS: -1.36222  SlogP: -1.6747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584729  Sterimol/B1: 2.41389  Sterimol/B2: 3.23691  Sterimol/B3: 3.48447
  Sterimol/B4: 6.06847  Sterimol/L: 13.5971 
 
 Surface and Volume Properties
  Accessible surface: 453.794  Positive charged surface: 302.087  Negative charged surface: 151.708  Volume: 218.125
  Hydrophobic surface: 181.875  Hydrophilic surface: 271.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.