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NCID-ZINC04964045

 MMsINC code: MMs02420711
Type: Neutral
Formula: C11H16N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2N(C)C
InChI:   InChI=1/C11H16N6O4/c1-16(2)9-6-10(13-4-12-9)17(15-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,3H2,1-2H3/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -0.52129  SlogP: -2.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705745  Sterimol/B1: 2.99247  Sterimol/B2: 3.79477  Sterimol/B3: 4.25219
  Sterimol/B4: 4.56911  Sterimol/L: 14.2974 
 
 Surface and Volume Properties
  Accessible surface: 498.076  Positive charged surface: 397.036  Negative charged surface: 101.04  Volume: 252.5
  Hydrophobic surface: 259.598  Hydrophilic surface: 238.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02420712
NCID-ZINC04964045