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ASINEX-ZINC00119606

 MMsINC code: MMs00078027
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC)NCC)C
InChI:   InChI=1/C11H17N5O2/c1-5-12-10-13-8-7(16(10)6-2)9(17)15(4)11(18)14(8)3/h5-6H2,1-4H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -1.74095  SlogP: 1.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467535  Sterimol/B1: 2.44845  Sterimol/B2: 3.04589  Sterimol/B3: 4.21697
  Sterimol/B4: 6.46879  Sterimol/L: 13.7648 
 
 Surface and Volume Properties
  Accessible surface: 479.919  Positive charged surface: 387.511  Negative charged surface: 92.4079  Volume: 239.125
  Hydrophobic surface: 330.546  Hydrophilic surface: 149.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.