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NCID-ZINC01566253

 MMsINC code: MMs02227619
Type: Ionized
Formula: C14H19N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1N1CCCC1
InChI:   InChI=1/C14H19N6O4/c15-11-8-12(17-6-16-11)20(14(18-8)19-3-1-2-4-19)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-22H,1-5H2,(H2,15,16,17)/q-1/t7-,9+,10+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.344 g/mol  logS: -2.11573  SlogP: -0.8461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144382  Sterimol/B1: 3.43148  Sterimol/B2: 3.74706  Sterimol/B3: 4.83088
  Sterimol/B4: 8.29331  Sterimol/L: 13.2981 
 
 Surface and Volume Properties
  Accessible surface: 537.329  Positive charged surface: 411.698  Negative charged surface: 125.631  Volume: 290.625
  Hydrophobic surface: 281.04  Hydrophilic surface: 256.289
 
 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:


MMs02227618
NCID-ZINC01566253