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PUBCHEM-ZINC06553984

 MMsINC code: MMs03792858
Type: Neutral
Formula: C10H16N4O3
SMILES:   OC(=O)C(N)CCC(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -0.12051  SlogP: -0.73953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434797  Sterimol/B1: 2.14662  Sterimol/B2: 2.93342  Sterimol/B3: 4.19843
  Sterimol/B4: 4.31185  Sterimol/L: 16.38 
 
 Surface and Volume Properties
  Accessible surface: 486.224  Positive charged surface: 369.02  Negative charged surface: 117.204  Volume: 224.625
  Hydrophobic surface: 242.992  Hydrophilic surface: 243.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03792859
PUBCHEM-ZINC06553984