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NANOSIN-ZINC01514757

 MMsINC code: MMs02198337
Type: Ionized
Formula: C12H17N4O6-
SMILES:   O1C(COC(=O)CCC)C(O)C([O-])C1n1nc(nc1)C(=O)N
InChI:   InChI=1/C12H17N4O6/c1-2-3-7(17)21-4-6-8(18)9(19)12(22-6)16-5-14-11(15-16)10(13)20/h5-6,8-9,12,18H,2-4H2,1H3,(H2,13,20)/q-1/t6-,8-,9+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.29 g/mol  logS: -0.9325  SlogP: -1.1268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482425  Sterimol/B1: 2.71435  Sterimol/B2: 3.14392  Sterimol/B3: 3.96445
  Sterimol/B4: 7.85493  Sterimol/L: 17.2359 
 
 Surface and Volume Properties
  Accessible surface: 564.64  Positive charged surface: 362.949  Negative charged surface: 201.691  Volume: 270.875
  Hydrophobic surface: 259.217  Hydrophilic surface: 305.423
 
 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:


MMs02198336
NANOSIN-ZINC01514757