IBS-ZINC04677649

MMsINC code: MMs01888474

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₃
• SMILES: O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1n[nH]c2c1CC(CC2)C(CC)(C)C
• InChI: InChI=1/C20H25N5O3/c1-4-20(2,3)14-7-10-17-16(11-14)18(23-22-17)19(26)24-21-12-13-5-8-15(9-6-13)25(27)28/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3,(H,22,23)(H,24,26)/b21-12+/t14-/m1/s1

Potential Energy
Epot(MMFF94)=140.112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.452 g/mol
• logS: -6.58225
• SlogP: 3.62284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0206525
• Sterimol/B1: 2.84566
• Sterimol/B2: 3.24237
• Sterimol/B3: 3.64989
• Sterimol/B4: 8.29312
• Sterimol/L: 21.0431

Surface and Volume Properties

• Accessible surface: 652.163
• Positive charged surface: 395.565
• Negative charged surface: 256.598
• Volume: 363.25
• Hydrophobic surface: 379.221
• Hydrophilic surface: 272.942

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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