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PUBCHEM-ZINC04809276

 MMsINC code: MMs03173883
Type: Neutral
Formula: C12H15N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(=O)NO
InChI:   InChI=1/C12H15N5O6/c13-9-6-4(11(21)16-22)1-17(10(6)15-3-14-9)12-8(20)7(19)5(2-18)23-12/h1,3,5,7-8,12,18-20,22H,2H2,(H,16,21)(H2,13,14,15)/t5-,7+,8-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=119.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.281 g/mol  logS: -1.36095  SlogP: -2.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800351  Sterimol/B1: 3.10793  Sterimol/B2: 3.59991  Sterimol/B3: 5.86486
  Sterimol/B4: 6.2611  Sterimol/L: 12.8949 
 
 Surface and Volume Properties
  Accessible surface: 510.327  Positive charged surface: 357.228  Negative charged surface: 147.67  Volume: 264.875
  Hydrophobic surface: 131.845  Hydrophilic surface: 378.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.