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VITASM-ZINC04741501

 MMsINC code: MMs03963955
Type: Neutral
Formula: C10H18N4O
SMILES:   O=C(NCCc1nc[nH]c1)NCCCC
InChI:   InChI=1/C10H18N4O/c1-2-3-5-12-10(15)13-6-4-9-7-11-8-14-9/h7-8H,2-6H2,1H3,(H,11,14)(H2,12,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.281 g/mol  logS: -1.23504  SlogP: 1.05147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221916  Sterimol/B1: 2.8088  Sterimol/B2: 2.87306  Sterimol/B3: 2.92391
  Sterimol/B4: 3.72981  Sterimol/L: 17.6338 
 
 Surface and Volume Properties
  Accessible surface: 483.58  Positive charged surface: 386.365  Negative charged surface: 97.2151  Volume: 216.5
  Hydrophobic surface: 322.496  Hydrophilic surface: 161.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03963956
VITASM-ZINC04741501