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PUBCHEM-ZINC05884605

 MMsINC code: MMs03428156
Type: Neutral
Formula: C10H17N5O2
SMILES:   O=C(NC(Cc1[nH]cnc1)C(=O)N)C(N)CC
InChI:   InChI=1/C10H17N5O2/c1-2-7(11)10(17)15-8(9(12)16)3-6-4-13-5-14-6/h4-5,7-8H,2-3,11H2,1H3,(H2,12,16)(H,13,14)(H,15,17)/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.279 g/mol  logS: -0.84852  SlogP: -1.34043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134129  Sterimol/B1: 2.45692  Sterimol/B2: 4.46794  Sterimol/B3: 4.47633
  Sterimol/B4: 6.06313  Sterimol/L: 12.225 
 
 Surface and Volume Properties
  Accessible surface: 463.438  Positive charged surface: 351.015  Negative charged surface: 112.423  Volume: 225.375
  Hydrophobic surface: 222.736  Hydrophilic surface: 240.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03428157
PUBCHEM-ZINC05884605