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NCID-ZINC01635702

 MMsINC code: MMs02279395
Type: Neutral
Formula: C12H16N6O4
SMILES:   O1C(C2OC(OC2C1n1nnc2c1ncnc2N)(C)C)CO
InChI:   InChI=1/C12H16N6O4/c1-12(2)21-7-5(3-19)20-11(8(7)22-12)18-10-6(16-17-18)9(13)14-4-15-10/h4-5,7-8,11,19H,3H2,1-2H3,(H2,13,14,15)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.298 g/mol  logS: -1.86434  SlogP: -0.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177931  Sterimol/B1: 2.36125  Sterimol/B2: 2.89753  Sterimol/B3: 5.23234
  Sterimol/B4: 6.95213  Sterimol/L: 13.3189 
 
 Surface and Volume Properties
  Accessible surface: 509.542  Positive charged surface: 364.95  Negative charged surface: 144.592  Volume: 262.875
  Hydrophobic surface: 215.145  Hydrophilic surface: 294.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.