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CHEMBLOCK-ZINC03870267

MMsINC code: MMs00540559

Type: Ionized
Formula: C10H11N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2NC(=O)NC(=O)c2nc1
InChI:   InChI=1/C10H11N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-16H,1H2,(H2,12,13,18,19)/q-1/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.22 g/mol  logS: -0.53642  SlogP: -1.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107776  Sterimol/B1: 2.303  Sterimol/B2: 3.23506  Sterimol/B3: 3.88313
  Sterimol/B4: 6.52077  Sterimol/L: 12.5465 
 
 Surface and Volume Properties
  Accessible surface: 427.245  Positive charged surface: 254.47  Negative charged surface: 172.775  Volume: 221.25
  Hydrophobic surface: 168.529  Hydrophilic surface: 258.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs00540558
CHEMBLOCK-ZINC03870267