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IBS-ZINC00485534

 MMsINC code: MMs01736730
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C1NC(=O)N(c2ncn(c12)C)CCCN(C)C
InChI:   InChI=1/C11H17N5O2/c1-14(2)5-4-6-16-9-8(15(3)7-12-9)10(17)13-11(16)18/h7H,4-6H2,1-3H3,(H,13,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.6228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -0.89398  SlogP: 0.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617407  Sterimol/B1: 3.00199  Sterimol/B2: 3.00645  Sterimol/B3: 3.57249
  Sterimol/B4: 6.30763  Sterimol/L: 14.4884 
 
 Surface and Volume Properties
  Accessible surface: 478.363  Positive charged surface: 399.812  Negative charged surface: 78.5515  Volume: 237.75
  Hydrophobic surface: 342.168  Hydrophilic surface: 136.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01736731
IBS-ZINC00485534