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NCID-ZINC01557263

 MMsINC code: MMs02220489
Type: Ionized
Formula: C12H16N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2N(C)C
InChI:   InChI=1/C12H16N5O4/c1-16(2)10-6-3-15-17(11(6)14-5-13-10)12-9(20)8(19)7(4-18)21-12/h3,5,7-9,12,18-19H,4H2,1-2H3/q-1/t7-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.291 g/mol  logS: -1.10375  SlogP: -0.9625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629867  Sterimol/B1: 3.26821  Sterimol/B2: 3.73738  Sterimol/B3: 4.46144
  Sterimol/B4: 4.72043  Sterimol/L: 14.5208 
 
 Surface and Volume Properties
  Accessible surface: 497.085  Positive charged surface: 386.059  Negative charged surface: 105.927  Volume: 258.625
  Hydrophobic surface: 306.013  Hydrophilic surface: 191.072
 
 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:


MMs02220488
NCID-ZINC01557263