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IBS-ZINC01864883

 MMsINC code: MMs01779098
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)NC)C
InChI:   InChI=1/C11H17N5O2/c1-4-5-6-16-7-8(13-10(16)12-2)15(3)11(18)14-9(7)17/h4-6H2,1-3H3,(H,12,13)(H,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -2.23672  SlogP: 1.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755614  Sterimol/B1: 2.13387  Sterimol/B2: 4.10136  Sterimol/B3: 4.16914
  Sterimol/B4: 7.08514  Sterimol/L: 13.8737 
 
 Surface and Volume Properties
  Accessible surface: 479.278  Positive charged surface: 382.622  Negative charged surface: 96.6556  Volume: 238
  Hydrophobic surface: 304.556  Hydrophilic surface: 174.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.