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NCID-ZINC04991147

 MMsINC code: MMs02425017
Type: Ionized
Formula: C12H16N5O4-
SMILES:   O1CC(O)C(O)C([O-])C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C12H16N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(18)3-21-12/h4-6,8-9,12,18-19H,3H2,1-2H3/q-1/t6-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.291 g/mol  logS: -1.24073  SlogP: -0.9625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063822  Sterimol/B1: 4.0354  Sterimol/B2: 4.43098  Sterimol/B3: 4.45175
  Sterimol/B4: 4.46924  Sterimol/L: 15.5724 
 
 Surface and Volume Properties
  Accessible surface: 498.603  Positive charged surface: 395.828  Negative charged surface: 102.775  Volume: 255.75
  Hydrophobic surface: 315.435  Hydrophilic surface: 183.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02425016
NCID-ZINC04991147