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NCID-ZINC01746232

 MMsINC code: MMs02360794
Type: Ionized
Formula: C14H12N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2-c3n(ccn3)C=Nc12)C#N
InChI:   InChI=1/C14H12N5O4/c15-3-7-4-19(14-11(22)10(21)8(5-20)23-14)13-9(7)12-16-1-2-18(12)6-17-13/h1-2,4,6,8,10-11,14,20-21H,5H2/q-1/t8-,10+,11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.281 g/mol  logS: -1.76102  SlogP: -0.110016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969181  Sterimol/B1: 3.87882  Sterimol/B2: 4.11487  Sterimol/B3: 5.19237
  Sterimol/B4: 5.65451  Sterimol/L: 14.7885 
 
 Surface and Volume Properties
  Accessible surface: 506.193  Positive charged surface: 312.057  Negative charged surface: 194.136  Volume: 266.75
  Hydrophobic surface: 231.234  Hydrophilic surface: 274.959
 
 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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MMs02360793
NCID-ZINC01746232