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PUBCHEM-ZINC00047359

 MMsINC code: MMs02629904
Type: Neutral
Formula: C12H19N5O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)NC(CCO)CO)C
InChI:   InChI=1/C12H19N5O4/c1-15-8-9(16(2)12(21)17(3)10(8)20)14-11(15)13-7(6-19)4-5-18/h7,18-19H,4-6H2,1-3H3,(H,13,14)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.21898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.315 g/mol  logS: -0.88322  SlogP: -0.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126528  Sterimol/B1: 2.02942  Sterimol/B2: 4.05191  Sterimol/B3: 4.81254
  Sterimol/B4: 7.65593  Sterimol/L: 14.6819 
 
 Surface and Volume Properties
  Accessible surface: 527.781  Positive charged surface: 440.023  Negative charged surface: 87.7577  Volume: 269.5
  Hydrophobic surface: 334.941  Hydrophilic surface: 192.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.