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NCID-ZINC04964042

 MMsINC code: MMs02420708
Type: Ionized
Formula: C11H15N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1nnc2c1ncnc2N(C)C
InChI:   InChI=1/C11H15N6O4/c1-16(2)9-6-10(13-4-12-9)17(15-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-19H,3H2,1-2H3/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.279 g/mol  logS: -0.59281  SlogP: -1.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717034  Sterimol/B1: 3.43114  Sterimol/B2: 4.08456  Sterimol/B3: 4.09853
  Sterimol/B4: 4.66437  Sterimol/L: 15.1614 
 
 Surface and Volume Properties
  Accessible surface: 497.081  Positive charged surface: 369.972  Negative charged surface: 127.109  Volume: 254.375
  Hydrophobic surface: 287.279  Hydrophilic surface: 209.802
 
 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:


MMs02420707
NCID-ZINC04964042