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NCID-ZINC05104500

MMsINC code: MMs02440821

Type: Ionized
Formula: C14H17N6O6-
SMILES:   O1C(C(=O)NCC(OCC)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H17N6O6/c1-2-25-6(21)3-16-13(24)10-8(22)9(23)14(26-10)20-5-19-7-11(15)17-4-18-12(7)20/h4-5,8-10,14,22H,2-3H2,1H3,(H,16,24)(H2,15,17,18)/q-1/t8-,9+,10+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.326 g/mol  logS: -2.14469  SlogP: -1.7593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328012  Sterimol/B1: 3.17716  Sterimol/B2: 3.30583  Sterimol/B3: 4.01387
  Sterimol/B4: 6.33375  Sterimol/L: 19.1765 
 
 Surface and Volume Properties
  Accessible surface: 597.672  Positive charged surface: 423.787  Negative charged surface: 173.885  Volume: 307.5
  Hydrophobic surface: 275.243  Hydrophilic surface: 322.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1

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MMs02440820
NCID-ZINC05104500