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PUBCHEM-ZINC05863038

 MMsINC code: MMs03422690
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(OCC)c2nc1)N
InChI:   InChI=1/C12H17N5O4/c1-2-20-11-9-10(15-12(13)16-11)17(5-14-9)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -2.34632  SlogP: -0.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053111  Sterimol/B1: 2.2287  Sterimol/B2: 3.31006  Sterimol/B3: 3.84506
  Sterimol/B4: 7.16488  Sterimol/L: 16.1377 
 
 Surface and Volume Properties
  Accessible surface: 535.805  Positive charged surface: 420.532  Negative charged surface: 115.272  Volume: 262.5
  Hydrophobic surface: 264.592  Hydrophilic surface: 271.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.