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NCID-ZINC05441098

 MMsINC code: MMs02463469
Type: Ionized
Formula: C13H17N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2\N=C/N(C)C
InChI:   InChI=1/C13H17N6O4/c1-18(2)6-16-11-7-3-17-19(12(7)15-5-14-11)13-10(22)9(21)8(4-20)23-13/h3,5-6,8-10,13,20-21H,4H2,1-2H3/q-1/b16-6-/t8-,9+,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.317 g/mol  logS: -1.26349  SlogP: -0.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100285  Sterimol/B1: 2.40814  Sterimol/B2: 3.68242  Sterimol/B3: 4.90439
  Sterimol/B4: 5.68407  Sterimol/L: 15.1074 
 
 Surface and Volume Properties
  Accessible surface: 534.692  Positive charged surface: 401.114  Negative charged surface: 130.563  Volume: 282.75
  Hydrophobic surface: 313.78  Hydrophilic surface: 220.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02463468
NCID-ZINC05441098