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CHEMDIV-ZINC02373804

 MMsINC code: MMs00874686
Type: Neutral
Formula: C15H21N5O5
SMILES:   O1CCN(CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(OC)=O
InChI:   InChI=1/C15H21N5O5/c1-17-13-12(14(22)18(2)15(17)23)20(9-11(21)24-3)10(16-13)8-19-4-6-25-7-5-19/h4-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.363 g/mol  logS: -1.09125  SlogP: 0.0629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1266  Sterimol/B1: 2.01082  Sterimol/B2: 3.59346  Sterimol/B3: 4.06717
  Sterimol/B4: 9.67489  Sterimol/L: 14.5822 
 
 Surface and Volume Properties
  Accessible surface: 563.121  Positive charged surface: 482.559  Negative charged surface: 80.5617  Volume: 314.125
  Hydrophobic surface: 441.779  Hydrophilic surface: 121.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00874687
CHEMDIV-ZINC02373804