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IBS-ZINC01662918

 MMsINC code: MMs01771730
Type: Neutral
Formula: C10H15N5O6
SMILES:   O1C(CO)C(O)C(O)C1N1N=CC(=NC1=O)NCC(=O)N
InChI:   InChI=1/C10H15N5O6/c11-5(17)1-12-6-2-13-15(10(20)14-6)9-8(19)7(18)4(3-16)21-9/h2,4,7-9,16,18-19H,1,3H2,(H2,11,17)(H,12,14,20)/t4-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.259 g/mol  logS: -0.21165  SlogP: -3.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717817  Sterimol/B1: 2.41365  Sterimol/B2: 4.51561  Sterimol/B3: 4.65548
  Sterimol/B4: 5.06193  Sterimol/L: 15.6039 
 
 Surface and Volume Properties
  Accessible surface: 506.588  Positive charged surface: 366.253  Negative charged surface: 140.335  Volume: 244.25
  Hydrophobic surface: 142.913  Hydrophilic surface: 363.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.