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IFLAB-ZINC04338539

 MMsINC code: MMs02043458
Type: Neutral
Formula: C13H18N6O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(\N=C\N(C)C)c2nc1
InChI:   InChI=1/C13H18N6O3/c1-18(2)6-17-12-11-13(15-5-14-12)19(7-16-11)10-3-8(21)9(4-20)22-10/h5-10,20-21H,3-4H2,1-2H3/b17-6+/t8-,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.326 g/mol  logS: -1.73326  SlogP: -0.2161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040806  Sterimol/B1: 2.02563  Sterimol/B2: 3.7491  Sterimol/B3: 3.80247
  Sterimol/B4: 7.16444  Sterimol/L: 17.3986 
 
 Surface and Volume Properties
  Accessible surface: 558.083  Positive charged surface: 483.374  Negative charged surface: 74.7089  Volume: 278
  Hydrophobic surface: 353.166  Hydrophilic surface: 204.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.