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PUBCHEM-ZINC05941502

 MMsINC code: MMs03454432
Type: Neutral
Formula: C9H11N5O3
SMILES:   O1CC(O)C(O)C1c1[nH]nc2c1ncnc2N
InChI:   InChI=1/C9H11N5O3/c10-9-6-4(11-2-12-9)5(13-14-6)8-7(16)3(15)1-17-8/h2-3,7-8,15-16H,1H2,(H,13,14)(H2,10,11,12)/t3-,7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.219 g/mol  logS: -0.58428  SlogP: -1.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670038  Sterimol/B1: 2.52791  Sterimol/B2: 2.64562  Sterimol/B3: 3.23983
  Sterimol/B4: 5.73774  Sterimol/L: 13.413 
 
 Surface and Volume Properties
  Accessible surface: 413.746  Positive charged surface: 319.523  Negative charged surface: 94.2228  Volume: 198
  Hydrophobic surface: 118.07  Hydrophilic surface: 295.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.