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CHEMDIV-ZINC03014483

 MMsINC code: MMs00902151
Type: Neutral
Formula: C9H19N3O3
SMILES:   OC(=O)C(NC(=O)C(N)C)CCCCN
InChI:   InChI=1/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -0.07419  SlogP: -0.968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828483  Sterimol/B1: 2.29372  Sterimol/B2: 3.25658  Sterimol/B3: 4.41637
  Sterimol/B4: 6.83966  Sterimol/L: 13.4041 
 
 Surface and Volume Properties
  Accessible surface: 462.419  Positive charged surface: 344.592  Negative charged surface: 117.827  Volume: 213.125
  Hydrophobic surface: 200.386  Hydrophilic surface: 262.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00902152
CHEMDIV-ZINC03014483