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NCID-ZINC05052814

 MMsINC code: MMs02434174
Type: Ionized
Formula: C14H18N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(\N=C/N(C)C)c2cc1
InChI:   InChI=1/C14H18N5O4/c1-18(2)7-17-12-8-3-4-19(13(8)16-6-15-12)14-11(22)10(21)9(5-20)23-14/h3-4,6-7,9-11,14,20-21H,5H2,1-2H3/q-1/b17-7-/t9-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.329 g/mol  logS: -1.74323  SlogP: -0.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928212  Sterimol/B1: 3.05365  Sterimol/B2: 3.99128  Sterimol/B3: 5.19194
  Sterimol/B4: 5.68444  Sterimol/L: 15.6944 
 
 Surface and Volume Properties
  Accessible surface: 540.671  Positive charged surface: 392.189  Negative charged surface: 145.354  Volume: 289.5
  Hydrophobic surface: 328.013  Hydrophilic surface: 212.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02434173
NCID-ZINC05052814