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PUBCHEM-ZINC05888063

 MMsINC code: MMs03430126
Type: Neutral
Formula: C11H18N4O4
SMILES:   OC(=O)C(N)Cc1[nH]c(nc1)CCC(NC)C(O)=O
InChI:   InChI=1/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.289 g/mol  logS: 0.30435  SlogP: -1.03076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668718  Sterimol/B1: 2.26571  Sterimol/B2: 3.62992  Sterimol/B3: 3.72827
  Sterimol/B4: 6.02062  Sterimol/L: 15.9315 
 
 Surface and Volume Properties
  Accessible surface: 520.036  Positive charged surface: 389.102  Negative charged surface: 130.934  Volume: 248.75
  Hydrophobic surface: 239.607  Hydrophilic surface: 280.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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.