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IFLAB-ZINC04338555

 MMsINC code: MMs02043470
Type: Ionized
Formula: C13H17N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(\N=C\N(C)C)c2nc1
InChI:   InChI=1/C13H17N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-21H,3H2,1-2H3/q-1/b17-5+/t7-,9+,10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.317 g/mol  logS: -1.40047  SlogP: -0.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568666  Sterimol/B1: 2.08749  Sterimol/B2: 3.3704  Sterimol/B3: 4.21148
  Sterimol/B4: 7.12954  Sterimol/L: 16.7208 
 
 Surface and Volume Properties
  Accessible surface: 554.669  Positive charged surface: 434.315  Negative charged surface: 120.355  Volume: 283.875
  Hydrophobic surface: 326.569  Hydrophilic surface: 228.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs02043469
IFLAB-ZINC04338555