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ANALYTICONDISCOVERY-ZINC04270931

 MMsINC code: MMs00035213
Type: Neutral
Formula: C10H16N4O3
SMILES:   O=C1NCC(=O)N2C1CN(CC2)C(=O)C(N)C
InChI:   InChI=1/C10H16N4O3/c1-6(11)10(17)13-2-3-14-7(5-13)9(16)12-4-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -0.21252  SlogP: -2.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100655  Sterimol/B1: 2.96669  Sterimol/B2: 3.60997  Sterimol/B3: 4.01628
  Sterimol/B4: 4.87128  Sterimol/L: 12.6302 
 
 Surface and Volume Properties
  Accessible surface: 422.383  Positive charged surface: 304.649  Negative charged surface: 117.734  Volume: 214.375
  Hydrophobic surface: 190.299  Hydrophilic surface: 232.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00035214
ANALYTICONDISCOVERY-ZINC04270931