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PUBCHEM-ZINC05116605

 MMsINC code: MMs03204323
Type: Neutral
Formula: C13H19N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)C1CCN(CC1)C)C
InChI:   InChI=1/C13H19N5O2/c1-16-6-4-8(5-7-16)10-14-9-11(15-10)17(2)13(20)18(3)12(9)19/h8H,4-7H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.328 g/mol  logS: -0.986  SlogP: 0.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537686  Sterimol/B1: 1.97469  Sterimol/B2: 3.1856  Sterimol/B3: 3.79733
  Sterimol/B4: 7.10315  Sterimol/L: 15.3993 
 
 Surface and Volume Properties
  Accessible surface: 505.341  Positive charged surface: 424.302  Negative charged surface: 81.039  Volume: 260.25
  Hydrophobic surface: 387.401  Hydrophilic surface: 117.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03204324
PUBCHEM-ZINC05116605