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NCID-ZINC04802221

 MMsINC code: MMs02407372
Type: Ionized
Formula: C13H15ClN5O4-
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC2C(OC(OC2)(C)C)C1[O-]
InChI:   InChI=1/C13H15ClN5O4/c1-13(2)21-3-5-8(23-13)7(20)11(22-5)19-4-16-6-9(15)17-12(14)18-10(6)19/h4-5,7-8,11H,3H2,1-2H3,(H2,15,17,18)/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)=63.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.747 g/mol  logS: -3.91981  SlogP: 1.0054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632553  Sterimol/B1: 3.79291  Sterimol/B2: 4.14061  Sterimol/B3: 4.19779
  Sterimol/B4: 5.92426  Sterimol/L: 15.6484 
 
 Surface and Volume Properties
  Accessible surface: 536.8  Positive charged surface: 331.869  Negative charged surface: 204.931  Volume: 281.625
  Hydrophobic surface: 320.887  Hydrophilic surface: 215.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02407371
NCID-ZINC04802221