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NCID-ZINC04963033

 MMsINC code: MMs02419664
Type: Ionized
Formula: C12H15N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)ncnc2OCC
InChI:   InChI=1/C12H15N4O5/c1-2-20-11-7-10(13-4-14-11)15-5-16(7)12-9(19)8(18)6(3-17)21-12/h4-6,8-9,12,17-18H,2-3H2,1H3/q-1/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.275 g/mol  logS: -1.69091  SlogP: -0.6298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117138  Sterimol/B1: 2.17791  Sterimol/B2: 3.47106  Sterimol/B3: 4.42332
  Sterimol/B4: 8.48  Sterimol/L: 12.9165 
 
 Surface and Volume Properties
  Accessible surface: 483.187  Positive charged surface: 338.11  Negative charged surface: 145.077  Volume: 252.75
  Hydrophobic surface: 260.977  Hydrophilic surface: 222.21
 
 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:


MMs02419663
NCID-ZINC04963033