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NCID-ZINC05202760

 MMsINC code: MMs02448288
Type: Neutral
Formula: C11H16N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N(N)C)c2nc1
InChI:   InChI=1/C11H16N6O4/c1-16(12)9-6-10(14-3-13-9)17(4-15-6)11-8(20)7(19)5(2-18)21-11/h3-5,7-8,11,18-20H,2,12H2,1H3/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -1.01819  SlogP: -2.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849105  Sterimol/B1: 3.09787  Sterimol/B2: 3.20218  Sterimol/B3: 4.62914
  Sterimol/B4: 5.13121  Sterimol/L: 15.1157 
 
 Surface and Volume Properties
  Accessible surface: 505.93  Positive charged surface: 417.747  Negative charged surface: 88.1831  Volume: 253.875
  Hydrophobic surface: 244.042  Hydrophilic surface: 261.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02448289
NCID-ZINC05202760