PUBCHEM-ZINC05114471

MMsINC code: MMs03202597

• Type: Neutral
• Formula: C₁₂H₂₁N₅O₃
• SMILES: OC(=O)C(NC(C(N)C(C)C)C(=O)N)Cc1[nH]cnc1
• InChI: InChI=1/C12H21N5O3/c1-6(2)9(13)10(11(14)18)17-8(12(19)20)3-7-4-15-5-16-7/h4-6,8-10,17H,3,13H2,1-2H3,(H2,14,18)(H,15,16)(H,19,20)/t8-,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=77.4122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.332 g/mol
• logS: -0.6405
• SlogP: -1.16783
• Reactive groups: 0

Topological Properties

• Globularity: 0.21603
• Sterimol/B1: 2.27437
• Sterimol/B2: 4.21367
• Sterimol/B3: 5.61988
• Sterimol/B4: 5.64667
• Sterimol/L: 12.8192

Surface and Volume Properties

• Accessible surface: 486.767
• Positive charged surface: 370.662
• Negative charged surface: 116.105
• Volume: 264.875
• Hydrophobic surface: 230.438
• Hydrophilic surface: 256.329

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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