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PUBCHEM-ZINC06622447

 MMsINC code: MMs03826368
Type: Neutral
Formula: C11H17N5O4
SMILES:   O=C1N(CC(O)=O)C(NC1Cc1[nH]cnc1)C(N)CO
InChI:   InChI=1/C11H17N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7-8,10,15,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,8+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.288 g/mol  logS: 0.4752  SlogP: -2.51713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102865  Sterimol/B1: 2.5028  Sterimol/B2: 4.29751  Sterimol/B3: 4.71939
  Sterimol/B4: 5.75836  Sterimol/L: 13.8268 
 
 Surface and Volume Properties
  Accessible surface: 485.504  Positive charged surface: 372.376  Negative charged surface: 113.128  Volume: 249
  Hydrophobic surface: 222.842  Hydrophilic surface: 262.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.