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PUBCHEM-ZINC06521062

 MMsINC code: MMs03779460
Type: Neutral
Formula: C12H16N4O4
SMILES:   O1C(C(O)C)C(O)C(O)C1n1c2ncnc(c2nc1)C
InChI:   InChI=1/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -1.57114  SlogP: -0.76978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605488  Sterimol/B1: 2.62364  Sterimol/B2: 2.79977  Sterimol/B3: 3.57153
  Sterimol/B4: 6.03215  Sterimol/L: 14.7342 
 
 Surface and Volume Properties
  Accessible surface: 490.669  Positive charged surface: 369.683  Negative charged surface: 120.986  Volume: 250.125
  Hydrophobic surface: 269.84  Hydrophilic surface: 220.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03779461
PUBCHEM-ZINC06521062