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NCID-ZINC05606062

 MMsINC code: MMs02479675
Type: Ionized
Formula: C13H17N4O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)CCC
InChI:   InChI=1/C13H17N4O4/c1-2-3-7-9-12(15-5-14-7)17(6-16-9)13-11(20)10(19)8(4-18)21-13/h5-6,8,10-11,13,18-19H,2-4H2,1H3/q-1/t8-,10+,11+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -2.03244  SlogP: -0.07603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804004  Sterimol/B1: 2.56145  Sterimol/B2: 3.66168  Sterimol/B3: 3.92773
  Sterimol/B4: 6.74411  Sterimol/L: 14.827 
 
 Surface and Volume Properties
  Accessible surface: 509.072  Positive charged surface: 366.207  Negative charged surface: 142.865  Volume: 262
  Hydrophobic surface: 308.371  Hydrophilic surface: 200.701
 
 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:


MMs02479674
NCID-ZINC05606062