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NCID-ZINC04963441

 MMsINC code: MMs02420079
Type: Ionized
Formula: C12H16N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CN(CC)C(=N)c2nc1
InChI:   InChI=1/C12H16N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-19H,2-3H2,1H3/q-1/b13-10+/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.291 g/mol  logS: -1.10823  SlogP: -0.65103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765438  Sterimol/B1: 2.98889  Sterimol/B2: 3.58731  Sterimol/B3: 3.63163
  Sterimol/B4: 5.45887  Sterimol/L: 15.5508 
 
 Surface and Volume Properties
  Accessible surface: 500.815  Positive charged surface: 339.769  Negative charged surface: 161.046  Volume: 256.875
  Hydrophobic surface: 259.606  Hydrophilic surface: 241.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02420078
NCID-ZINC04963441