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NCID-ZINC01637993

MMsINC code: MMs02280686

Type: Neutral
Formula: C10H17N3O4
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)CN)C
InChI:   InChI=1/C10H17N3O4/c1-6(10(16)17)12-9(15)7-3-2-4-13(7)8(14)5-11/h6-7H,2-5,11H2,1H3,(H,12,15)(H,16,17)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -0.39648  SlogP: -1.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970431  Sterimol/B1: 2.24106  Sterimol/B2: 4.44322  Sterimol/B3: 5.03925
  Sterimol/B4: 5.5175  Sterimol/L: 12.5773 
 
 Surface and Volume Properties
  Accessible surface: 465.076  Positive charged surface: 337.19  Negative charged surface: 127.886  Volume: 224.625
  Hydrophobic surface: 237.563  Hydrophilic surface: 227.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.