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NCID-ZINC01598455

 MMsINC code: MMs02251993
Type: Neutral
Formula: C12H16N6O4
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)N(C(=O)C)C1CO
InChI:   InChI=1/C12H16N6O4/c1-5(20)18-6(2-19)8(21)9(22)12(18)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19,21-22H,2H2,1H3,(H2,13,14,15)/t6-,8+,9+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.298 g/mol  logS: -0.89398  SlogP: -2.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121581  Sterimol/B1: 2.54147  Sterimol/B2: 2.55317  Sterimol/B3: 4.77118
  Sterimol/B4: 7.31351  Sterimol/L: 13.8466 
 
 Surface and Volume Properties
  Accessible surface: 492.719  Positive charged surface: 377.841  Negative charged surface: 114.878  Volume: 263.875
  Hydrophobic surface: 202.848  Hydrophilic surface: 289.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02251994
NCID-ZINC01598455