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NCID-ZINC04159267

 MMsINC code: MMs02382957
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NN)c2nc1
InChI:   InChI=1/C10H14N6O4/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10,17-19H,1,11H2,(H,12,13,15)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.94261  SlogP: -2.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631987  Sterimol/B1: 2.4537  Sterimol/B2: 2.71047  Sterimol/B3: 4.014
  Sterimol/B4: 6.06419  Sterimol/L: 14.0109 
 
 Surface and Volume Properties
  Accessible surface: 467.444  Positive charged surface: 364.881  Negative charged surface: 102.563  Volume: 233.5
  Hydrophobic surface: 148.341  Hydrophilic surface: 319.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.